(7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane

C23H29F2N7O3S — CID 162219458

About (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane

(7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 162219458) has the molecular formula C23H29F2N7O3S and a molecular weight of 521.59 g/mol. Its IUPAC name is (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

• Compound Name: (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
• PubChem CID: 162219458
• Molecular Formula: C23H29F2N7O3S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.20
• IUPAC Name: (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
• SMILES: COc1c(F)cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)(C)O)C(=O)N4)cn2)cc1F.S
• InChI: InChI=1S/C23H27F2N7O3.H2S/c1-12-17-20(31(4)19(21(33)29-17)23(2,3)34)30-22(28-12)26-8-14-9-27-32(11-14)10-13-6-15(24)18(35-5)16(25)7-13;/h6-7,9,11,19,34H,8,10H2,1-5H3,(H,29,33)(H,26,28,30);1H2/t19-;/m1./s1
• InChIKey: ZTXQRVUPVWJCST-FSRHSHDFSA-N
• XLogP: 2.57
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?

The IUPAC name of (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane (CID 162219458) is (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane.

What is the SMILES notation for (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?

The canonical SMILES for (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane is COc1c(F)cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)(C)O)C(=O)N4)cn2)cc1F.S.

What is the InChIKey of (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?

The InChIKey is ZTXQRVUPVWJCST-FSRHSHDFSA-N. The full InChI is InChI=1S/C23H27F2N7O3.H2S/c1-12-17-20(31(4)19(21(33)29-17)23(2,3)34)30-22(28-12)26-8-14-9-27-32(11-14)10-13-6-15(24)18(35-5)16(25)7-13;/h6-7,9,11,19,34H,8,10H2,1-5H3,(H,29,33)(H,26,28,30);1H2/t19-;/m1./s1.

What are the key properties of (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?

(7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 521.59 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 162219458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).