3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride

C85H102BrClF3N21O4 — CID 161407373

IUPAC3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCC(N)CC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCC(NC(=O)OC(C)(C)C)CC3)c12.Cl
InChIInChI=1S/C30H36FN7O2.C25H28FN7.C20H17BrFN5.C10H20N2O2.ClH/c1-18(2)22-16-33-26(19-6-8-20(31)9-7-19)37-27(22)36-23-10-13-32-28-25(23)24(17-34-28)38-14-11-21(12-15-38)35-29(39)40-30(3,4)5;1-15(2)19-13-29-23(16-3-5-17(26)6-4-16)32-24(19)31-20-7-10-28-25-22(20)21(14-30-25)33-11-8-18(27)9-12-33;1-11(2)14-9-24-18(12-3-5-13(22)6-4-12)27-19(14)26-16-7-8-23-20-17(16)15(21)10-25-20;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;/h6-10,13,16-18,21H,11-12,14-15H2,1-5H3,(H,35,39)(H2,32,33,34,36,37);3-7,10,13-15,18H,8-9,11-12,27H2,1-2H3,(H2,28,29,30,31,32);3-11H,1-2H3,(H2,23,24,25,26,27);8,11H,4-7H2,1-3H3,(H,12,13);1H
InChIKeyQHSANARJGLMYHO-UHFFFAOYSA-N
MW1654.24 g/mol
LogP18.95
Rot. Bonds16

About 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride

3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride (PubChem CID 161407373) has the molecular formula C85H102BrClF3N21O4 and a molecular weight of 1654.24 g/mol. Its IUPAC name is 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride.

Molecular Properties

Compound Name3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride
PubChem CID161407373
Molecular FormulaC85H102BrClF3N21O4
Molecular Weight1654.24 g/mol
Exact Mass1651.72
IUPAC Name3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCC(N)CC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCC(NC(=O)OC(C)(C)C)CC3)c12.Cl
InChIInChI=1S/C30H36FN7O2.C25H28FN7.C20H17BrFN5.C10H20N2O2.ClH/c1-18(2)22-16-33-26(19-6-8-20(31)9-7-19)37-27(22)36-23-10-13-32-28-25(23)24(17-34-28)38-14-11-21(12-15-38)35-29(39)40-30(3,4)5;1-15(2)19-13-29-23(16-3-5-17(26)6-4-16)32-24(19)31-20-7-10-28-25-22(20)21(14-30-25)33-11-8-18(27)9-12-33;1-11(2)14-9-24-18(12-3-5-13(22)6-4-12)27-19(14)26-16-7-8-23-20-17(16)15(21)10-25-20;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;/h6-10,13,16-18,21H,11-12,14-15H2,1-5H3,(H,35,39)(H2,32,33,34,36,37);3-7,10,13-15,18H,8-9,11-12,27H2,1-2H3,(H2,28,29,30,31,32);3-11H,1-2H3,(H2,23,24,25,26,27);8,11H,4-7H2,1-3H3,(H,12,13);1H
InChIKeyQHSANARJGLMYHO-UHFFFAOYSA-N
XLogP18.95
TPSA320.66 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001654.24
LogP ≤ 518.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634959
tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate
CID 25152770
tert-butyl N-[(3R)-1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081443
tert-butyl N-[1-[5-bromo-3-(2-fluoro-5-methylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081445
tert-butyl N-[(3R)-1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081626
tert-butyl N-[1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081629
tert-butyl 4-[[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate
CID 71045436
tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 71045526
tert-butyl 4-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate
CID 71045539
tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 71045545
tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 87723596
tert-butyl 4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 139329947

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride?
The IUPAC name of 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride (CID 161407373) is 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride.
What is the SMILES notation for 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride?
The canonical SMILES for 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride is CC(C)(C)OC(=O)NC1CCNCC1.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCC(N)CC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCC(NC(=O)OC(C)(C)C)CC3)c12.Cl.
What is the InChIKey of 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride?
The InChIKey is QHSANARJGLMYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O2.C25H28FN7.C20H17BrFN5.C10H20N2O2.ClH/c1-18(2)22-16-33-26(19-6-8-20(31)9-7-19)37-27(22)36-23-10-13-32-28-25(23)24(17-34-28)38-14-11-21(12-15-38)35-29(39)40-30(3,4)5;1-15(2)19-13-29-23(16-3-5-17(26)6-4-16)32-24(19)31-20-7-10-28-25-22(20)21(14-30-25)33-11-8-18(27)9-12-33;1-11(2)14-9-24-18(12-3-5-13(22)6-4-12)27-19(14)26-16-7-8-23-20-17(16)15(21)10-25-20;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;/h6-10,13,16-18,21H,11-12,14-15H2,1-5H3,(H,35,39)(H2,32,33,34,36,37);3-7,10,13-15,18H,8-9,11-12,27H2,1-2H3,(H2,28,29,30,31,32);3-11H,1-2H3,(H2,23,24,25,26,27);8,11H,4-7H2,1-3H3,(H,12,13);1H.
What are the key properties of 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride?
3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride has a molecular weight of 1654.24 g/mol, XLogP of 18.95, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl N-[1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;hydrochloride is sourced from PubChem (CID 161407373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).