N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine

C51H60BrN13 — CID 161379984

IUPACN-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine
SMILESCC(C)n1cc(-c2ccnc(Nc3cccc(Br)c3)n2)c2ccncc21.CC(C)n1cc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)c2ccncc21.CN1CCCCC1
InChIInChI=1S/C25H29N7.C20H18BrN5.C6H13N/c1-18(2)32-17-22(21-7-9-26-16-24(21)32)23-8-10-27-25(29-23)28-19-5-4-6-20(15-19)31-13-11-30(3)12-14-31;1-13(2)26-12-17(16-6-8-22-11-19(16)26)18-7-9-23-20(25-18)24-15-5-3-4-14(21)10-15;1-7-5-3-2-4-6-7/h4-10,15-18H,11-14H2,1-3H3,(H,27,28,29);3-13H,1-2H3,(H,23,24,25);2-6H2,1H3
InChIKeyVRPCGQREUAMRGQ-UHFFFAOYSA-N
MW935.04 g/mol
LogP11.25
Rot. Bonds9

About N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine

N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine (PubChem CID 161379984) has the molecular formula C51H60BrN13 and a molecular weight of 935.04 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine
PubChem CID161379984
Molecular FormulaC51H60BrN13
Molecular Weight935.04 g/mol
Exact Mass933.43
IUPAC NameN-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine
SMILESCC(C)n1cc(-c2ccnc(Nc3cccc(Br)c3)n2)c2ccncc21.CC(C)n1cc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)c2ccncc21.CN1CCCCC1
InChIInChI=1S/C25H29N7.C20H18BrN5.C6H13N/c1-18(2)32-17-22(21-7-9-26-16-24(21)32)23-8-10-27-25(29-23)28-19-5-4-6-20(15-19)31-13-11-30(3)12-14-31;1-13(2)26-12-17(16-6-8-22-11-19(16)26)18-7-9-23-20(25-18)24-15-5-3-4-14(21)10-15;1-7-5-3-2-4-6-7/h4-10,15-18H,11-14H2,1-3H3,(H,27,28,29);3-13H,1-2H3,(H,23,24,25);2-6H2,1H3
InChIKeyVRPCGQREUAMRGQ-UHFFFAOYSA-N
XLogP11.25
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.04
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine with MolForge

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Related Compounds

8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617
8-(4,4-dimethylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299870
8-(4-methylcyclohexyl)-N-(6-piperazin-1-yl-3-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654461
N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654463
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654465
4-(6-Bromo-7-(4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylaniline
CID 46868647
8-cyclohexyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299868
8-cyclopentyl-10-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300068
9-cyclopentyl-N-(6-(4-(dimethylamino)-1-piperidinyl)-3-pyridinyl)-9H-pyrido[4',3':4,5]-pyrrolo[2,3-d]pyrimidin-2-amine
CID 58299645
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-4-ylpurin-6-amine
CID 25053059
8-(3,3-dimethylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654460

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine?
The IUPAC name of N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine (CID 161379984) is N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine.
What is the SMILES notation for N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine?
The canonical SMILES for N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine is CC(C)n1cc(-c2ccnc(Nc3cccc(Br)c3)n2)c2ccncc21.CC(C)n1cc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)c2ccncc21.CN1CCCCC1.
What is the InChIKey of N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine?
The InChIKey is VRPCGQREUAMRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7.C20H18BrN5.C6H13N/c1-18(2)32-17-22(21-7-9-26-16-24(21)32)23-8-10-27-25(29-23)28-19-5-4-6-20(15-19)31-13-11-30(3)12-14-31;1-13(2)26-12-17(16-6-8-22-11-19(16)26)18-7-9-23-20(25-18)24-15-5-3-4-14(21)10-15;1-7-5-3-2-4-6-7/h4-10,15-18H,11-14H2,1-3H3,(H,27,28,29);3-13H,1-2H3,(H,23,24,25);2-6H2,1H3.
What are the key properties of N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine?
N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine has a molecular weight of 935.04 g/mol, XLogP of 11.25, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;1-methylpiperidine is sourced from PubChem (CID 161379984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).