(2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol

C29H29ClF2N4O2S — CID 58802478

About (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol

(2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol (PubChem CID 58802478) has the molecular formula C29H29ClF2N4O2S and a molecular weight of 571.09 g/mol. Its IUPAC name is (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol
• PubChem CID: 58802478
• Molecular Formula: C29H29ClF2N4O2S
• Molecular Weight: 571.09 g/mol
• Exact Mass: 570.17
• IUPAC Name: (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)Nc2nc(SC)nc(Cl)c2-c2ccccc2)c1
• InChI: InChI=1S/C29H29ClF2N4O2S/c1-38-23-10-6-7-18(13-23)16-33-17-25(37)24(14-19-11-21(31)15-22(32)12-19)34-28-26(20-8-4-3-5-9-20)27(30)35-29(36-28)39-2/h3-13,15,24-25,33,37H,14,16-17H2,1-2H3,(H,34,35,36)/t24-,25+/m0/s1
• InChIKey: ICCPFOKCGKWQFW-LOSJGSFVSA-N
• XLogP: 5.98
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.09
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol?

The IUPAC name of (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol (CID 58802478) is (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol.

What is the SMILES notation for (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol?

The canonical SMILES for (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol is COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)Nc2nc(SC)nc(Cl)c2-c2ccccc2)c1.

What is the InChIKey of (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol?

The InChIKey is ICCPFOKCGKWQFW-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H29ClF2N4O2S/c1-38-23-10-6-7-18(13-23)16-33-17-25(37)24(14-19-11-21(31)15-22(32)12-19)34-28-26(20-8-4-3-5-9-20)27(30)35-29(36-28)39-2/h3-13,15,24-25,33,37H,14,16-17H2,1-2H3,(H,34,35,36)/t24-,25+/m0/s1.

What are the key properties of (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol?

(2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol has a molecular weight of 571.09 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 58802478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).