ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate

C44H48ClF2N7O4 — CID 178064071

About ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate

ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 178064071) has the molecular formula C44H48ClF2N7O4 and a molecular weight of 812.36 g/mol. Its IUPAC name is ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 178064071
• Molecular Formula: C44H48ClF2N7O4
• Molecular Weight: 812.36 g/mol
• Exact Mass: 811.34
• IUPAC Name: ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CCOC(=O)C12CCC(N(C)Cc3ccc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4Cl)nc3OC)(CC1)C2
• InChI: InChI=1S/C44H48ClF2N7O4/c1-5-58-42(56)43-15-17-44(25-43,18-16-43)53(3)23-28-12-13-34(51-41(28)57-4)32-10-6-9-31(36(32)45)30-8-7-11-33(26(30)2)49-39-37-35(50-40(52-39)38(46)47)20-27(21-48-37)22-54-19-14-29(55)24-54/h6-13,20-21,29,38,55H,5,14-19,22-25H2,1-4H3,(H,49,50,52)/t29-,43?,44?/m1/s1
• InChIKey: HDPGKPZDPKPSKE-LHYINWATSA-N
• XLogP: 8.67
• TPSA: 125.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.36
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate (CID 178064071) is ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)C12CCC(N(C)Cc3ccc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4Cl)nc3OC)(CC1)C2.

What is the InChIKey of ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is HDPGKPZDPKPSKE-LHYINWATSA-N. The full InChI is InChI=1S/C44H48ClF2N7O4/c1-5-58-42(56)43-15-17-44(25-43,18-16-43)53(3)23-28-12-13-34(51-41(28)57-4)32-10-6-9-31(36(32)45)30-8-7-11-33(26(30)2)49-39-37-35(50-40(52-39)38(46)47)20-27(21-48-37)22-54-19-14-29(55)24-54/h6-13,20-21,29,38,55H,5,14-19,22-25H2,1-4H3,(H,49,50,52)/t29-,43?,44?/m1/s1.

What are the key properties of ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate?

ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 812.36 g/mol, XLogP of 8.67, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 178064071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).