(4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane

C38H48N6O3S — CID 162214954

About (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane

(4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane (PubChem CID 162214954) has the molecular formula C38H48N6O3S and a molecular weight of 668.91 g/mol. Its IUPAC name is (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane.

Molecular Properties

• Compound Name: (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane
• PubChem CID: 162214954
• Molecular Formula: C38H48N6O3S
• Molecular Weight: 668.91 g/mol
• Exact Mass: 668.35
• IUPAC Name: (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane
• SMILES: C[C@@H](OCc1ccccc1)[C@H](CCC(=O)N(CCC(C)(C)C)Cc1ccncc1)N1Cc2cc(Oc3ccccc3)ncc2N=C1N.S
• InChI: InChI=1S/C38H46N6O3.H2S/c1-28(46-27-30-11-7-5-8-12-30)34(15-16-36(45)43(22-19-38(2,3)4)25-29-17-20-40-21-18-29)44-26-31-23-35(41-24-33(31)42-37(44)39)47-32-13-9-6-10-14-32;/h5-14,17-18,20-21,23-24,28,34H,15-16,19,22,25-27H2,1-4H3,(H2,39,42);1H2/t28-,34+;/m1./s1
• InChIKey: ZTIJQFJGKGZYGA-WDFRAMLDSA-N
• XLogP: 7.36
• TPSA: 106.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.91
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane?

The IUPAC name of (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane (CID 162214954) is (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane.

What is the SMILES notation for (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane?

The canonical SMILES for (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane is C[C@@H](OCc1ccccc1)[C@H](CCC(=O)N(CCC(C)(C)C)Cc1ccncc1)N1Cc2cc(Oc3ccccc3)ncc2N=C1N.S.

What is the InChIKey of (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane?

The InChIKey is ZTIJQFJGKGZYGA-WDFRAMLDSA-N. The full InChI is InChI=1S/C38H46N6O3.H2S/c1-28(46-27-30-11-7-5-8-12-30)34(15-16-36(45)43(22-19-38(2,3)4)25-29-17-20-40-21-18-29)44-26-31-23-35(41-24-33(31)42-37(44)39)47-32-13-9-6-10-14-32;/h5-14,17-18,20-21,23-24,28,34H,15-16,19,22,25-27H2,1-4H3,(H2,39,42);1H2/t28-,34+;/m1./s1.

What are the key properties of (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane?

(4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane has a molecular weight of 668.91 g/mol, XLogP of 7.36, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3,3-dimethylbutyl)-5-phenylmethoxy-N-(pyridin-4-ylmethyl)hexanamide;sulfane is sourced from PubChem (CID 162214954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).