5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide

C90H81F14N33O4 — CID 158705365

IUPAC5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESC[C@@H](Nc1nc(-c2c[nH]c3ncncc23)ncc1F)c1ccc(F)cc1.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)ncc1F)c1ccc(F)cc1.O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncncc34)ncc2F)CCCCC1.O=C(NCC(F)(F)F)C1COCCN1c1cnc(-c2c[nH]c3ncncc23)nc1.O=C(NCC(F)(F)F)[C@@H]1CCCCN1c1ccnc(-c2c[nH]c3ncncc23)n1
InChIInChI=1S/C19H19F4N7O.C18H18F3N7O.2C18H14F2N6.C17H16F3N7O2/c20-13-8-26-15(12-7-25-14-11(12)6-24-10-28-14)29-16(13)30-18(4-2-1-3-5-18)17(31)27-9-19(21,22)23;19-18(20,21)9-25-17(29)13-3-1-2-6-28(13)14-4-5-23-16(27-14)12-8-24-15-11(12)7-22-10-26-15;2*1-10(11-2-4-12(19)5-3-11)25-18-15(20)8-23-17(26-18)14-7-22-16-13(14)6-21-9-24-16;18-17(19,20)8-25-16(28)13-7-29-2-1-27(13)10-3-22-14(23-4-10)12-6-24-15-11(12)5-21-9-26-15/h6-8,10H,1-5,9H2,(H,27,31)(H,24,25,28)(H,26,29,30);4-5,7-8,10,13H,1-3,6,9H2,(H,25,29)(H,22,24,26);2*2-10H,1H3,(H,21,22,24)(H,23,25,26);3-6,9,13H,1-2,7-8H2,(H,25,28)(H,21,24,26)/t;13-;2*10-;/m.010./s1
InChIKeyIIAVPIMWBMWRQX-VZAFCEAQSA-N
MW1954.84 g/mol
LogP14.83
Rot. Bonds21

About 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide

5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (PubChem CID 158705365) has the molecular formula C90H81F14N33O4 and a molecular weight of 1954.84 g/mol. Its IUPAC name is 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
PubChem CID158705365
Molecular FormulaC90H81F14N33O4
Molecular Weight1954.84 g/mol
Exact Mass1953.69
IUPAC Name5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESC[C@@H](Nc1nc(-c2c[nH]c3ncncc23)ncc1F)c1ccc(F)cc1.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)ncc1F)c1ccc(F)cc1.O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncncc34)ncc2F)CCCCC1.O=C(NCC(F)(F)F)C1COCCN1c1cnc(-c2c[nH]c3ncncc23)nc1.O=C(NCC(F)(F)F)[C@@H]1CCCCN1c1ccnc(-c2c[nH]c3ncncc23)n1
InChIInChI=1S/C19H19F4N7O.C18H18F3N7O.2C18H14F2N6.C17H16F3N7O2/c20-13-8-26-15(12-7-25-14-11(12)6-24-10-28-14)29-16(13)30-18(4-2-1-3-5-18)17(31)27-9-19(21,22)23;19-18(20,21)9-25-17(29)13-3-1-2-6-28(13)14-4-5-23-16(27-14)12-8-24-15-11(12)7-22-10-26-15;2*1-10(11-2-4-12(19)5-3-11)25-18-15(20)8-23-17(26-18)14-7-22-16-13(14)6-21-9-24-16;18-17(19,20)8-25-16(28)13-7-29-2-1-27(13)10-3-22-14(23-4-10)12-6-24-15-11(12)5-21-9-26-15/h6-8,10H,1-5,9H2,(H,27,31)(H,24,25,28)(H,26,29,30);4-5,7-8,10,13H,1-3,6,9H2,(H,25,29)(H,22,24,26);2*2-10H,1H3,(H,21,22,24)(H,23,25,26);3-6,9,13H,1-2,7-8H2,(H,25,28)(H,21,24,26)/t;13-;2*10-;/m.010./s1
InChIKeyIIAVPIMWBMWRQX-VZAFCEAQSA-N
XLogP14.83
TPSA475.85 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001954.84
LogP ≤ 514.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Analyze 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (CID 158705365) is 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is C[C@@H](Nc1nc(-c2c[nH]c3ncncc23)ncc1F)c1ccc(F)cc1.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)ncc1F)c1ccc(F)cc1.O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncncc34)ncc2F)CCCCC1.O=C(NCC(F)(F)F)C1COCCN1c1cnc(-c2c[nH]c3ncncc23)nc1.O=C(NCC(F)(F)F)[C@@H]1CCCCN1c1ccnc(-c2c[nH]c3ncncc23)n1.
What is the InChIKey of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The InChIKey is IIAVPIMWBMWRQX-VZAFCEAQSA-N. The full InChI is InChI=1S/C19H19F4N7O.C18H18F3N7O.2C18H14F2N6.C17H16F3N7O2/c20-13-8-26-15(12-7-25-14-11(12)6-24-10-28-14)29-16(13)30-18(4-2-1-3-5-18)17(31)27-9-19(21,22)23;19-18(20,21)9-25-17(29)13-3-1-2-6-28(13)14-4-5-23-16(27-14)12-8-24-15-11(12)7-22-10-26-15;2*1-10(11-2-4-12(19)5-3-11)25-18-15(20)8-23-17(26-18)14-7-22-16-13(14)6-21-9-24-16;18-17(19,20)8-25-16(28)13-7-29-2-1-27(13)10-3-22-14(23-4-10)12-6-24-15-11(12)5-21-9-26-15/h6-8,10H,1-5,9H2,(H,27,31)(H,24,25,28)(H,26,29,30);4-5,7-8,10,13H,1-3,6,9H2,(H,25,29)(H,22,24,26);2*2-10H,1H3,(H,21,22,24)(H,23,25,26);3-6,9,13H,1-2,7-8H2,(H,25,28)(H,21,24,26)/t;13-;2*10-;/m.010./s1.
What are the key properties of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide has a molecular weight of 1954.84 g/mol, XLogP of 14.83, 21 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;5-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;1-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;4-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide;(2S)-1-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is sourced from PubChem (CID 158705365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).