3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride

C70H72BrClF3N17 — CID 157215596

IUPAC3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride
SMILESCC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCCCC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCCCC3)c12.Cl
InChIInChI=1S/2C25H27FN6.C20H17BrFN5.ClH/c2*1-16(2)19-14-28-23(17-6-8-18(26)9-7-17)31-24(19)30-20-10-11-27-25-22(20)21(15-29-25)32-12-4-3-5-13-32;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;/h2*6-11,14-16H,3-5,12-13H2,1-2H3,(H2,27,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26,27);1H
InChIKeyWSVRPXYNWZYHPC-UHFFFAOYSA-N
MW1323.82 g/mol
LogP18.24
Rot. Bonds14

About 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride

3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride (PubChem CID 157215596) has the molecular formula C70H72BrClF3N17 and a molecular weight of 1323.82 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride
PubChem CID157215596
Molecular FormulaC70H72BrClF3N17
Molecular Weight1323.82 g/mol
Exact Mass1321.50
IUPAC Name3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride
SMILESCC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCCCC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCCCC3)c12.Cl
InChIInChI=1S/2C25H27FN6.C20H17BrFN5.ClH/c2*1-16(2)19-14-28-23(17-6-8-18(26)9-7-17)31-24(19)30-20-10-11-27-25-22(20)21(15-29-25)32-12-4-3-5-13-32;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;/h2*6-11,14-16H,3-5,12-13H2,1-2H3,(H2,27,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26,27);1H
InChIKeyWSVRPXYNWZYHPC-UHFFFAOYSA-N
XLogP18.24
TPSA205.95 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.82
LogP ≤ 518.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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Related Compounds

5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166625278
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-(2-pyrrolidin-1-yl-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413835
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-[2-(4-methyl-1-piperidyl)-4-pyridyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413842
2-(5-bromo-1H-indol-3-yl)-N-(4-fluorophenyl)-6-[5-(4-fluorophenyl)-1H-imidazol-2-yl]imidazo[1,2-a]pyridin-3-amine
CID 52953298
2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine
CID 14013388
1-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine
CID 25151218
6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 25151219
6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 25151592
6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 25152568
6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine
CID 25152771
8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155610
8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine
CID 58155851

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride?
The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride (CID 157215596) is 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride.
What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride?
The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCCCC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCCCC3)c12.Cl.
What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride?
The InChIKey is WSVRPXYNWZYHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27FN6.C20H17BrFN5.ClH/c2*1-16(2)19-14-28-23(17-6-8-18(26)9-7-17)31-24(19)30-20-10-11-27-25-22(20)21(15-29-25)32-12-4-3-5-13-32;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;/h2*6-11,14-16H,3-5,12-13H2,1-2H3,(H2,27,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26,27);1H.
What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride?
3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride has a molecular weight of 1323.82 g/mol, XLogP of 18.24, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine);hydrochloride is sourced from PubChem (CID 157215596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).