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

C21H31F2N7OS — CID 158840915

IUPAC(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nc(NCc2cnn(C3CCC(F)(F)CC3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C21H29F2N7O.H2S/c1-12(2)17-19(31)27-16-13(3)26-20(28-18(16)29(17)4)24-9-14-10-25-30(11-14)15-5-7-21(22,23)8-6-15;/h10-12,15,17H,5-9H2,1-4H3,(H,27,31)(H,24,26,28);1H2/t17-;/m0./s1
InChIKeyIYFQOILVSZLDBQ-LMOVPXPDSA-N
MW467.59 g/mol
LogP3.87
Rot. Bonds5

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

(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 158840915) has the molecular formula C21H31F2N7OS and a molecular weight of 467.59 g/mol. Its IUPAC name is (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
PubChem CID158840915
Molecular FormulaC21H31F2N7OS
Molecular Weight467.59 g/mol
Exact Mass467.23
IUPAC Name(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nc(NCc2cnn(C3CCC(F)(F)CC3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C21H29F2N7O.H2S/c1-12(2)17-19(31)27-16-13(3)26-20(28-18(16)29(17)4)24-9-14-10-25-30(11-14)15-5-7-21(22,23)8-6-15;/h10-12,15,17H,5-9H2,1-4H3,(H,27,31)(H,24,26,28);1H2/t17-;/m0./s1
InChIKeyIYFQOILVSZLDBQ-LMOVPXPDSA-N
XLogP3.87
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202568
(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194904
(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 159637439
(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 162080668
(7S)-4,8-dimethyl-2-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 157231801
(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
(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444648
2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202956
(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645172
(7S)-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444773
(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194899
(7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 167646145

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (CID 158840915) is (7S)-2-[[1-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is Cc1nc(NCc2cnn(C3CCC(F)(F)CC3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S.
What is the InChIKey of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is IYFQOILVSZLDBQ-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H29F2N7O.H2S/c1-12(2)17-19(31)27-16-13(3)26-20(28-18(16)29(17)4)24-9-14-10-25-30(11-14)15-5-7-21(22,23)8-6-15;/h10-12,15,17H,5-9H2,1-4H3,(H,27,31)(H,24,26,28);1H2/t17-;/m0./s1.
What are the key properties of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 467.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 158840915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).