(2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol

C30H42N6O4S — CID 16738118

About (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol

(2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 16738118) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol
• PubChem CID: 16738118
• Molecular Formula: C30H42N6O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.30
• IUPAC Name: (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol
• SMILES: COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CN[C@H](CO)CCSC
• InChI: InChI=1S/C30H42N6O4S/c1-20-17-36(18-21(2)40-20)30-33-28-25(29(34-30)35-10-12-39-13-11-35)6-7-26(32-28)22-5-8-27(38-3)23(15-22)16-31-24(19-37)9-14-41-4/h5-8,15,20-21,24,31,37H,9-14,16-19H2,1-4H3/t20-,21+,24-/m0/s1
• InChIKey: PFMXOUAJLOTKPJ-IMSXRSKXSA-N
• XLogP: 3.35
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol?

The IUPAC name of (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol (CID 16738118) is (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol.

What is the SMILES notation for (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol?

The canonical SMILES for (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol is COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CN[C@H](CO)CCSC.

What is the InChIKey of (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol?

The InChIKey is PFMXOUAJLOTKPJ-IMSXRSKXSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-20-17-36(18-21(2)40-20)30-33-28-25(29(34-30)35-10-12-39-13-11-35)6-7-26(32-28)22-5-8-27(38-3)23(15-22)16-31-24(19-37)9-14-41-4/h5-8,15,20-21,24,31,37H,9-14,16-19H2,1-4H3/t20-,21+,24-/m0/s1.

What are the key properties of (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol?

(2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 582.77 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 16738118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).