N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine

C32H44N6O3 — CID 59703472

About N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine (PubChem CID 59703472) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine
• PubChem CID: 59703472
• Molecular Formula: C32H44N6O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.35
• IUPAC Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCC(C)CC1
• InChI: InChI=1S/C32H44N6O3/c1-21-5-8-26(9-6-21)33-18-25-17-24(7-12-29(25)39-4)28-11-10-27-30(34-28)35-32(38-14-16-41-20-23(38)3)36-31(27)37-13-15-40-19-22(37)2/h7,10-12,17,21-23,26,33H,5-6,8-9,13-16,18-20H2,1-4H3/t21?,22-,23-,26?/m0/s1
• InChIKey: ZQCIQJIHBJMDGJ-ZQFKLAOWSA-N
• XLogP: 4.82
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine?

The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine (CID 59703472) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine.

What is the SMILES notation for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine?

The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCC(C)CC1.

What is the InChIKey of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine?

The InChIKey is ZQCIQJIHBJMDGJ-ZQFKLAOWSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-21-5-8-26(9-6-21)33-18-25-17-24(7-12-29(25)39-4)28-11-10-27-30(34-28)35-32(38-14-16-41-20-23(38)3)36-31(27)37-13-15-40-19-22(37)2/h7,10-12,17,21-23,26,33H,5-6,8-9,13-16,18-20H2,1-4H3/t21?,22-,23-,26?/m0/s1.

What are the key properties of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine?

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine has a molecular weight of 560.74 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 59703472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).