5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H35FN8 — CID 168773625

IUPAC5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3c[nH]c4nc(NCC5CCN(C)CC5)ncc34)cc2n1C1CCN(C)CC1
InChIInChI=1S/C27H35FN8/c1-17-32-25-23(28)12-19(13-24(25)36(17)20-6-10-35(3)11-7-20)21-15-29-26-22(21)16-31-27(33-26)30-14-18-4-8-34(2)9-5-18/h12-13,15-16,18,20H,4-11,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyMYKMWNMPKYTPEJ-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.44
Rot. Bonds5

About 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773625) has the molecular formula C27H35FN8 and a molecular weight of 490.63 g/mol. Its IUPAC name is 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168773625
Molecular FormulaC27H35FN8
Molecular Weight490.63 g/mol
Exact Mass490.30
IUPAC Name5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3c[nH]c4nc(NCC5CCN(C)CC5)ncc34)cc2n1C1CCN(C)CC1
InChIInChI=1S/C27H35FN8/c1-17-32-25-23(28)12-19(13-24(25)36(17)20-6-10-35(3)11-7-20)21-15-29-26-22(21)16-31-27(33-26)30-14-18-4-8-34(2)9-5-18/h12-13,15-16,18,20H,4-11,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyMYKMWNMPKYTPEJ-UHFFFAOYSA-N
XLogP4.44
TPSA77.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

N-(2,2-dimethylpropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773323
N-(2,2-difluoropropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772913
N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773020
N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772246
N-[(1-methylpiperidin-4-yl)methyl]-5-pyrazolo[1,5-a]pyridin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773418
N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773196
5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773612
N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773260
5-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(1-methylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773129
[3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168774027
N-ethyl-5-(8-fluoro-3-methylimidazo[1,2-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773166
5-(8-fluoro-3-methylimidazo[1,2-a]pyridin-6-yl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773752

Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773625) is 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3c[nH]c4nc(NCC5CCN(C)CC5)ncc34)cc2n1C1CCN(C)CC1.
What is the InChIKey of 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is MYKMWNMPKYTPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8/c1-17-32-25-23(28)12-19(13-24(25)36(17)20-6-10-35(3)11-7-20)21-15-29-26-22(21)16-31-27(33-26)30-14-18-4-8-34(2)9-5-18/h12-13,15-16,18,20H,4-11,14H2,1-3H3,(H2,29,30,31,33).
What are the key properties of 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 490.63 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).