(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

C21H33N7O2S — CID 157231801

IUPAC(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
SMILESCc1nc(NCc2cnn(C[C@H]3CCCCO3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C21H31N7O2.H2S/c1-13(2)18-20(29)25-17-14(3)24-21(26-19(17)27(18)4)22-9-15-10-23-28(11-15)12-16-7-5-6-8-30-16;/h10-11,13,16,18H,5-9,12H2,1-4H3,(H,25,29)(H,22,24,26);1H2/t16-,18+;/m1./s1
InChIKeyAUEQMPKFJWTWOB-CLRXKPRGSA-N
MW447.61 g/mol
LogP2.69
Rot. Bonds6

About (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

(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 (PubChem CID 157231801) has the molecular formula C21H33N7O2S and a molecular weight of 447.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157231801
Molecular FormulaC21H33N7O2S
Molecular Weight447.61 g/mol
Exact Mass447.24
IUPAC Name(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
SMILESCc1nc(NCc2cnn(C[C@H]3CCCCO3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C21H31N7O2.H2S/c1-13(2)18-20(29)25-17-14(3)24-21(26-19(17)27(18)4)22-9-15-10-23-28(11-15)12-16-7-5-6-8-30-16;/h10-11,13,16,18H,5-9,12H2,1-4H3,(H,25,29)(H,22,24,26);1H2/t16-,18+;/m1./s1
InChIKeyAUEQMPKFJWTWOB-CLRXKPRGSA-N
XLogP2.69
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 153444538
2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202771
(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444648
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane
CID 167533802
(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
(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
CID 166026512

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(NCc2cnn(C[C@H]3CCCCO3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.S.
What is the InChIKey of (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?
The InChIKey is AUEQMPKFJWTWOB-CLRXKPRGSA-N. The full InChI is InChI=1S/C21H31N7O2.H2S/c1-13(2)18-20(29)25-17-14(3)24-21(26-19(17)27(18)4)22-9-15-10-23-28(11-15)12-16-7-5-6-8-30-16;/h10-11,13,16,18H,5-9,12H2,1-4H3,(H,25,29)(H,22,24,26);1H2/t16-,18+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 447.61 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157231801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).