4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

C47H53ClF2N8O6 — CID 170645162

About 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 170645162) has the molecular formula C47H53ClF2N8O6 and a molecular weight of 899.44 g/mol. Its IUPAC name is 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 170645162
• Molecular Formula: C47H53ClF2N8O6
• Molecular Weight: 899.44 g/mol
• Exact Mass: 898.37
• IUPAC Name: 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(C(O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN(C)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C47H53ClF2N8O6/c1-56(29-15-11-27(12-16-29)46(59)60)24-26-19-37-42(51-22-26)44(55-45(54-37)43(49)50)53-36-9-5-8-33(41(36)48)32-7-6-10-38-34(32)23-52-58(38)31-20-39(63-3)35(40(21-31)64-4)25-57(2)30-17-13-28(14-18-30)47(61)62/h5-10,19-23,27-30,43,46,59-60H,11-18,24-25H2,1-4H3,(H,61,62)(H,53,54,55)
• InChIKey: DCXVJBFZRWLACT-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 171.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.44
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 170645162) is 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(C(O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN(C)C1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is DCXVJBFZRWLACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClF2N8O6/c1-56(29-15-11-27(12-16-29)46(59)60)24-26-19-37-42(51-22-26)44(55-45(54-37)43(49)50)53-36-9-5-8-33(41(36)48)32-7-6-10-38-34(32)23-52-58(38)31-20-39(63-3)35(40(21-31)64-4)25-57(2)30-17-13-28(14-18-30)47(61)62/h5-10,19-23,27-30,43,46,59-60H,11-18,24-25H2,1-4H3,(H,61,62)(H,53,54,55).

What are the key properties of 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 899.44 g/mol, XLogP of 8.76, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[2-chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).