(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one

C20H22F3N9O — CID 175601725

IUPAC(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(Nc3cnn(C(F)C(F)F)c3)nc2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N9O/c1-10-15-18(31(3)11(2)19(33)29-15)30-20(27-10)25-7-12-4-5-14(24-6-12)28-13-8-26-32(9-13)17(23)16(21)22/h4-6,8-9,11,16-17H,7H2,1-3H3,(H,24,28)(H,29,33)(H,25,27,30)/t11-,17?/m0/s1
InChIKeyKQPCNVUXWQJWFD-PIJUOJQZSA-N
MW461.45 g/mol
LogP3.24
Rot. Bonds7

About (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 175601725) has the molecular formula C20H22F3N9O and a molecular weight of 461.45 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID175601725
Molecular FormulaC20H22F3N9O
Molecular Weight461.45 g/mol
Exact Mass461.19
IUPAC Name(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(Nc3cnn(C(F)C(F)F)c3)nc2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N9O/c1-10-15-18(31(3)11(2)19(33)29-15)30-20(27-10)25-7-12-4-5-14(24-6-12)28-13-8-26-32(9-13)17(23)16(21)22/h4-6,8-9,11,16-17H,7H2,1-3H3,(H,24,28)(H,29,33)(H,25,27,30)/t11-,17?/m0/s1
InChIKeyKQPCNVUXWQJWFD-PIJUOJQZSA-N
XLogP3.24
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
CID 146202281
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261
(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202910
(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
CID 159649726
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one
CID 157235919
2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 175503681

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one (CID 175601725) is (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2ccc(Nc3cnn(C(F)C(F)F)c3)nc2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is KQPCNVUXWQJWFD-PIJUOJQZSA-N. The full InChI is InChI=1S/C20H22F3N9O/c1-10-15-18(31(3)11(2)19(33)29-15)30-20(27-10)25-7-12-4-5-14(24-6-12)28-13-8-26-32(9-13)17(23)16(21)22/h4-6,8-9,11,16-17H,7H2,1-3H3,(H,24,28)(H,29,33)(H,25,27,30)/t11-,17?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 461.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 175601725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).