(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane

C22H28FN7OS — CID 158753000

IUPAC(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nc(NCc2cnn(Cc3ccccc3F)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C22H26FN7O.H2S/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-15-10-25-30(11-15)12-16-7-5-6-8-17(16)23;/h5-8,10-11,13,19H,9,12H2,1-4H3,(H,27,31)(H,24,26,28);1H2/t19-;/m0./s1
InChIKeyINSFNQBSPKZQFH-FYZYNONXSA-N
MW457.58 g/mol
LogP3.31
Rot. Bonds6

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

(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 158753000) has the molecular formula C22H28FN7OS and a molecular weight of 457.58 g/mol. Its IUPAC name is (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
PubChem CID158753000
Molecular FormulaC22H28FN7OS
Molecular Weight457.58 g/mol
Exact Mass457.21
IUPAC Name(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nc(NCc2cnn(Cc3ccccc3F)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C22H26FN7O.H2S/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-15-10-25-30(11-15)12-16-7-5-6-8-17(16)23;/h5-8,10-11,13,19H,9,12H2,1-4H3,(H,27,31)(H,24,26,28);1H2/t19-;/m0./s1
InChIKeyINSFNQBSPKZQFH-FYZYNONXSA-N
XLogP3.31
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (CID 158753000) is (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is Cc1nc(NCc2cnn(Cc3ccccc3F)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S.
What is the InChIKey of (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is INSFNQBSPKZQFH-FYZYNONXSA-N. The full InChI is InChI=1S/C22H26FN7O.H2S/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-15-10-25-30(11-15)12-16-7-5-6-8-17(16)23;/h5-8,10-11,13,19H,9,12H2,1-4H3,(H,27,31)(H,24,26,28);1H2/t19-;/m0./s1.
What are the key properties of (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 457.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 158753000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).