4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid

C41H46ClN9O3 — CID 135173797

IUPAC4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1c(Nc2ncnc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C)(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C41H46ClN9O3/c1-25-28(8-6-10-30(25)46-37-36-32(44-24-45-37)20-26(21-43-36)22-50-17-4-5-18-50)29-9-7-11-31(35(29)42)48-39(52)38-47-33-23-51(19-14-34(33)49(38)3)27-12-15-41(2,16-13-27)40(53)54/h6-11,20-21,24,27H,4-5,12-19,22-23H2,1-3H3,(H,48,52)(H,53,54)(H,44,45,46)
InChIKeyJTNYNJBLLYBQAQ-UHFFFAOYSA-N
MW748.33 g/mol
LogP7.37
Rot. Bonds9

About 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid

4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 135173797) has the molecular formula C41H46ClN9O3 and a molecular weight of 748.33 g/mol. Its IUPAC name is 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID135173797
Molecular FormulaC41H46ClN9O3
Molecular Weight748.33 g/mol
Exact Mass747.34
IUPAC Name4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1c(Nc2ncnc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C)(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C41H46ClN9O3/c1-25-28(8-6-10-30(25)46-37-36-32(44-24-45-37)20-26(21-43-36)22-50-17-4-5-18-50)29-9-7-11-31(35(29)42)48-39(52)38-47-33-23-51(19-14-34(33)49(38)3)27-12-15-41(2,16-13-27)40(53)54/h6-11,20-21,24,27H,4-5,12-19,22-23H2,1-3H3,(H,48,52)(H,53,54)(H,44,45,46)
InChIKeyJTNYNJBLLYBQAQ-UHFFFAOYSA-N
XLogP7.37
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.33
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid (CID 135173797) is 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1c(Nc2ncnc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C)(C(=O)O)CC2)C3)c1Cl.
What is the InChIKey of 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is JTNYNJBLLYBQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN9O3/c1-25-28(8-6-10-30(25)46-37-36-32(44-24-45-37)20-26(21-43-36)22-50-17-4-5-18-50)29-9-7-11-31(35(29)42)48-39(52)38-47-33-23-51(19-14-34(33)49(38)3)27-12-15-41(2,16-13-27)40(53)54/h6-11,20-21,24,27H,4-5,12-19,22-23H2,1-3H3,(H,48,52)(H,53,54)(H,44,45,46).
What are the key properties of 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 748.33 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-chloro-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 135173797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).