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

C30H36N6O3S — CID 57441971

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

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 57441971) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 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]-1-thiophen-2-ylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
• PubChem CID: 57441971
• Molecular Formula: C30H36N6O3S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCc1cccs1
• InChI: InChI=1S/C30H36N6O3S/c1-20-18-38-12-10-35(20)29-25-7-8-26(32-28(25)33-30(34-29)36-11-13-39-19-21(36)2)22-6-9-27(37-3)23(15-22)16-31-17-24-5-4-14-40-24/h4-9,14-15,20-21,31H,10-13,16-19H2,1-3H3/t20-,21-/m0/s1
• InChIKey: SWAPBOYUQQXFMD-SFTDATJTSA-N
• XLogP: 4.50
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-1-thiophen-2-ylmethanamine?

The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine (CID 57441971) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine.

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]-1-thiophen-2-ylmethanamine?

The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCc1cccs1.

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]-1-thiophen-2-ylmethanamine?

The InChIKey is SWAPBOYUQQXFMD-SFTDATJTSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-20-18-38-12-10-35(20)29-25-7-8-26(32-28(25)33-30(34-29)36-11-13-39-19-21(36)2)22-6-9-27(37-3)23(15-22)16-31-17-24-5-4-14-40-24/h4-9,14-15,20-21,31H,10-13,16-19H2,1-3H3/t20-,21-/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]-1-thiophen-2-ylmethanamine?

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 560.72 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 57441971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).