(3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C25H30ClN5O3 — CID 59703467

About (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 59703467) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 59703467
• Molecular Formula: C25H30ClN5O3
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.20
• IUPAC Name: (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CCl
• InChI: InChI=1S/C25H30ClN5O3/c1-16-14-33-10-8-30(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-26)27-23(20)28-25(29-24)31-9-11-34-15-17(31)2/h4-7,12,16-17H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
• InChIKey: VVELAXPWRXZYFI-IRXDYDNUSA-N
• XLogP: 3.89
• TPSA: 72.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?

The IUPAC name of (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 59703467) is (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

What is the SMILES notation for (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?

The canonical SMILES for (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CCl.

What is the InChIKey of (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?

The InChIKey is VVELAXPWRXZYFI-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-16-14-33-10-8-30(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-26)27-23(20)28-25(29-24)31-9-11-34-15-17(31)2/h4-7,12,16-17H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1.

What are the key properties of (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?

(3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 484.00 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 59703467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).