6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine

C33H34ClFN10O — CID 170099469

IUPAC6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine
SMILESCCCCn1c(C)nc2ccc(Cl)c(-c3cccc(N(C)N4CCN(c5ncnc6c5cnn6-c5ccc(F)cc5OC)C4)n3)c21
InChIInChI=1S/C33H34ClFN10O/c1-5-6-14-44-21(2)39-26-12-11-24(34)30(31(26)44)25-8-7-9-29(40-25)41(3)43-16-15-42(20-43)32-23-18-38-45(33(23)37-19-36-32)27-13-10-22(35)17-28(27)46-4/h7-13,17-19H,5-6,14-16,20H2,1-4H3
InChIKeySCDSMQKYWRLIHN-UHFFFAOYSA-N
MW641.16 g/mol
LogP6.27
Rot. Bonds9

About 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine

6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine (PubChem CID 170099469) has the molecular formula C33H34ClFN10O and a molecular weight of 641.16 g/mol. Its IUPAC name is 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine
PubChem CID170099469
Molecular FormulaC33H34ClFN10O
Molecular Weight641.16 g/mol
Exact Mass640.26
IUPAC Name6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine
SMILESCCCCn1c(C)nc2ccc(Cl)c(-c3cccc(N(C)N4CCN(c5ncnc6c5cnn6-c5ccc(F)cc5OC)C4)n3)c21
InChIInChI=1S/C33H34ClFN10O/c1-5-6-14-44-21(2)39-26-12-11-24(34)30(31(26)44)25-8-7-9-29(40-25)41(3)43-16-15-42(20-43)32-23-18-38-45(33(23)37-19-36-32)27-13-10-22(35)17-28(27)46-4/h7-13,17-19H,5-6,14-16,20H2,1-4H3
InChIKeySCDSMQKYWRLIHN-UHFFFAOYSA-N
XLogP6.27
TPSA93.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.16
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine?
The IUPAC name of 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine (CID 170099469) is 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine?
The canonical SMILES for 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine is CCCCn1c(C)nc2ccc(Cl)c(-c3cccc(N(C)N4CCN(c5ncnc6c5cnn6-c5ccc(F)cc5OC)C4)n3)c21.
What is the InChIKey of 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine?
The InChIKey is SCDSMQKYWRLIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN10O/c1-5-6-14-44-21(2)39-26-12-11-24(34)30(31(26)44)25-8-7-9-29(40-25)41(3)43-16-15-42(20-43)32-23-18-38-45(33(23)37-19-36-32)27-13-10-22(35)17-28(27)46-4/h7-13,17-19H,5-6,14-16,20H2,1-4H3.
What are the key properties of 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine?
6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine has a molecular weight of 641.16 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butyl-5-chloro-2-methylbenzimidazol-4-yl)-N-[3-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]imidazolidin-1-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 170099469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).