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

C23H26F3N7 — CID 168772913

IUPACN-(2,2-difluoropropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3c[nH]c4nc(NCC(C)(F)F)ncc34)cc2n1C1CCN(C)CC1
InChIInChI=1S/C23H26F3N7/c1-13-30-20-18(24)8-14(9-19(20)33(13)15-4-6-32(3)7-5-15)16-10-27-21-17(16)11-28-22(31-21)29-12-23(2,25)26/h8-11,15H,4-7,12H2,1-3H3,(H2,27,28,29,31)
InChIKeyARROAPVYMYTQDT-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.76
Rot. Bonds5

About 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

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 (PubChem CID 168772913) has the molecular formula C23H26F3N7 and a molecular weight of 457.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168772913
Molecular FormulaC23H26F3N7
Molecular Weight457.50 g/mol
Exact Mass457.22
IUPAC NameN-(2,2-difluoropropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3c[nH]c4nc(NCC(C)(F)F)ncc34)cc2n1C1CCN(C)CC1
InChIInChI=1S/C23H26F3N7/c1-13-30-20-18(24)8-14(9-19(20)33(13)15-4-6-32(3)7-5-15)16-10-27-21-17(16)11-28-22(31-21)29-12-23(2,25)26/h8-11,15H,4-7,12H2,1-3H3,(H2,27,28,29,31)
InChIKeyARROAPVYMYTQDT-UHFFFAOYSA-N
XLogP4.76
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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
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
N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773186
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(F)cc(-c3c[nH]c4nc(NCC(C)(F)F)ncc34)cc2n1C1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is ARROAPVYMYTQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7/c1-13-30-20-18(24)8-14(9-19(20)33(13)15-4-6-32(3)7-5-15)16-10-27-21-17(16)11-28-22(31-21)29-12-23(2,25)26/h8-11,15H,4-7,12H2,1-3H3,(H2,27,28,29,31).
What are the key properties of 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?
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 has a molecular weight of 457.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168772913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).