6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

C38H42FN7O4 — CID 66600223

About 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 66600223) has the molecular formula C38H42FN7O4 and a molecular weight of 679.80 g/mol. Its IUPAC name is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
• PubChem CID: 66600223
• Molecular Formula: C38H42FN7O4
• Molecular Weight: 679.80 g/mol
• Exact Mass: 679.33
• IUPAC Name: 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(C(C)N4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)nc(C)n2)cc1
• InChI: InChI=1S/C38H42FN7O4/c1-25(45-14-16-50-17-15-45)29-18-33(37(40-21-29)44-30-19-34(39)38(49-5)41-22-30)35-20-36(43-26(2)42-35)46(23-27-6-10-31(47-3)11-7-27)24-28-8-12-32(48-4)13-9-28/h6-13,18-22,25H,14-17,23-24H2,1-5H3,(H,40,44)
• InChIKey: QZAVMSUYSWJNHY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.80
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (CID 66600223) is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(C(C)N4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)nc(C)n2)cc1.

What is the InChIKey of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

The InChIKey is QZAVMSUYSWJNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN7O4/c1-25(45-14-16-50-17-15-45)29-18-33(37(40-21-29)44-30-19-34(39)38(49-5)41-22-30)35-20-36(43-26(2)42-35)46(23-27-6-10-31(47-3)11-7-27)24-28-8-12-32(48-4)13-9-28/h6-13,18-22,25H,14-17,23-24H2,1-5H3,(H,40,44).

What are the key properties of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 679.80 g/mol, XLogP of 6.75, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(1-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 66600223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).