2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

C62H73F11N18O7 — CID 160533215

IUPAC2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESCOCC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCC(F)(CCO)C3)n2)C1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)CC3)n2)cc1OC(F)F.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C22H28F4N6O3.C20H22F4N6O2.C20H23F3N6O2/c1-34-13-22(26)3-6-32(12-22)20-29-15(14-8-16(35-19(23)24)18(27)28-10-14)9-17(30-20)31-5-2-21(25,11-31)4-7-33;21-18(22)32-15-5-11(8-26-17(15)25)14-7-16(30-9-13-6-12(30)10-31-13)28-19(27-14)29-3-1-20(23,24)2-4-29;21-12-2-1-3-28(8-12)20-26-15(11-4-16(31-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-5-13(29)10-30-14/h8-10,19,33H,2-7,11-13H2,1H3,(H2,27,28);5,7-8,12-13,18H,1-4,6,9-10H2,(H2,25,26);4,6-7,12-14,19H,1-3,5,8-10H2,(H2,24,25)/t;12-,13-;12?,13-,14-/m.00/s1
InChIKeyQVVADLVIMQLVLU-XFUYNRTLSA-N
MW1391.36 g/mol
LogP8.16
Rot. Bonds19

About 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 160533215) has the molecular formula C62H73F11N18O7 and a molecular weight of 1391.36 g/mol. Its IUPAC name is 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID160533215
Molecular FormulaC62H73F11N18O7
Molecular Weight1391.36 g/mol
Exact Mass1390.57
IUPAC Name2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESCOCC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCC(F)(CCO)C3)n2)C1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)CC3)n2)cc1OC(F)F.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C22H28F4N6O3.C20H22F4N6O2.C20H23F3N6O2/c1-34-13-22(26)3-6-32(12-22)20-29-15(14-8-16(35-19(23)24)18(27)28-10-14)9-17(30-20)31-5-2-21(25,11-31)4-7-33;21-18(22)32-15-5-11(8-26-17(15)25)14-7-16(30-9-13-6-12(30)10-31-13)28-19(27-14)29-3-1-20(23,24)2-4-29;21-12-2-1-3-28(8-12)20-26-15(11-4-16(31-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-5-13(29)10-30-14/h8-10,19,33H,2-7,11-13H2,1H3,(H2,27,28);5,7-8,12-13,18H,1-4,6,9-10H2,(H2,25,26);4,6-7,12-14,19H,1-3,5,8-10H2,(H2,24,25)/t;12-,13-;12?,13-,14-/m.00/s1
InChIKeyQVVADLVIMQLVLU-XFUYNRTLSA-N
XLogP8.16
TPSA289.12 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.36
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine with MolForge

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Related Compounds

Gdc-0134
CID 86298636
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117678371
3-(difluoromethoxy)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117678422
3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688571
3-(difluoromethoxy)-5-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688605
5-[6-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117688657
3-(difluoromethoxy)-5-[2-(3,3-difluoro-2-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688750
5-[6-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(3-fluoro-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117688831
5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 118876401
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 118876433
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-propan-2-yloxypyridin-2-amine
CID 86303388
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 86303543

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (CID 160533215) is 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is COCC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCC(F)(CCO)C3)n2)C1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)CC3)n2)cc1OC(F)F.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC(F)C3)n2)cc1OC(F)F.
What is the InChIKey of 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is QVVADLVIMQLVLU-XFUYNRTLSA-N. The full InChI is InChI=1S/C22H28F4N6O3.C20H22F4N6O2.C20H23F3N6O2/c1-34-13-22(26)3-6-32(12-22)20-29-15(14-8-16(35-19(23)24)18(27)28-10-14)9-17(30-20)31-5-2-21(25,11-31)4-7-33;21-18(22)32-15-5-11(8-26-17(15)25)14-7-16(30-9-13-6-12(30)10-31-13)28-19(27-14)29-3-1-20(23,24)2-4-29;21-12-2-1-3-28(8-12)20-26-15(11-4-16(31-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-5-13(29)10-30-14/h8-10,19,33H,2-7,11-13H2,1H3,(H2,27,28);5,7-8,12-13,18H,1-4,6,9-10H2,(H2,25,26);4,6-7,12-14,19H,1-3,5,8-10H2,(H2,24,25)/t;12-,13-;12?,13-,14-/m.00/s1.
What are the key properties of 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 1391.36 g/mol, XLogP of 8.16, 19 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-fluoropyrrolidin-3-yl]ethanol;3-(difluoromethoxy)-5-[2-(4,4-difluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3-fluoropiperidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 160533215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).