2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane

C46H53ClF2N8O5 — CID 170645194

About 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane

2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane (PubChem CID 170645194) has the molecular formula C46H53ClF2N8O5 and a molecular weight of 871.43 g/mol. Its IUPAC name is 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane
• PubChem CID: 170645194
• Molecular Formula: C46H53ClF2N8O5
• Molecular Weight: 871.43 g/mol
• Exact Mass: 870.38
• IUPAC Name: 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane
• SMILES: COC.COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(CC(=O)O)CC7)cnc56)c4Cl)cccc32)ccc1CNC1CCCC1O
• InChI: InChI=1S/C44H47ClF2N8O4.C2H6O/c1-54(28-15-12-25(13-16-28)19-39(57)58)24-26-18-35-41(49-21-26)43(53-44(52-35)42(46)47)51-34-9-3-7-31(40(34)45)30-6-4-10-36-32(30)23-50-55(36)29-17-14-27(38(20-29)59-2)22-48-33-8-5-11-37(33)56;1-3-2/h3-4,6-7,9-10,14,17-18,20-21,23,25,28,33,37,42,48,56H,5,8,11-13,15-16,19,22,24H2,1-2H3,(H,57,58)(H,51,52,53);1-2H3
• InChIKey: PCNILVVAHPUFLB-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 159.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.43
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane?

The IUPAC name of 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane (CID 170645194) is 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane.

What is the SMILES notation for 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane?

The canonical SMILES for 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane is COC.COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(CC(=O)O)CC7)cnc56)c4Cl)cccc32)ccc1CNC1CCCC1O.

What is the InChIKey of 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane?

The InChIKey is PCNILVVAHPUFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClF2N8O4.C2H6O/c1-54(28-15-12-25(13-16-28)19-39(57)58)24-26-18-35-41(49-21-26)43(53-44(52-35)42(46)47)51-34-9-3-7-31(40(34)45)30-6-4-10-36-32(30)23-50-55(36)29-17-14-27(38(20-29)59-2)22-48-33-8-5-11-37(33)56;1-3-2/h3-4,6-7,9-10,14,17-18,20-21,23,25,28,33,37,42,48,56H,5,8,11-13,15-16,19,22,24H2,1-2H3,(H,57,58)(H,51,52,53);1-2H3.

What are the key properties of 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane?

2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane has a molecular weight of 871.43 g/mol, XLogP of 9.10, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane is sourced from PubChem (CID 170645194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).