(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one

C21H26F3N7O2 — CID 160924594

IUPAC(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CN(C(=O)c3cc(C(F)(F)F)n(C)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H26F3N7O2/c1-10(2)17-19(32)27-16-11(3)25-15(26-18(16)29(17)4)6-12-8-31(9-12)20(33)13-7-14(21(22,23)24)30(5)28-13/h7,10,12,17H,6,8-9H2,1-5H3,(H,27,32)/t17-/m0/s1
InChIKeySSMAVAMCVPTJCX-KRWDZBQOSA-N
MW465.48 g/mol
LogP2.26
Rot. Bonds4

About (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 160924594) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID160924594
Molecular FormulaC21H26F3N7O2
Molecular Weight465.48 g/mol
Exact Mass465.21
IUPAC Name(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CN(C(=O)c3cc(C(F)(F)F)n(C)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H26F3N7O2/c1-10(2)17-19(32)27-16-11(3)25-15(26-18(16)29(17)4)6-12-8-31(9-12)20(33)13-7-14(21(22,23)24)30(5)28-13/h7,10,12,17H,6,8-9H2,1-5H3,(H,27,32)/t17-/m0/s1
InChIKeySSMAVAMCVPTJCX-KRWDZBQOSA-N
XLogP2.26
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-2-[(1-acetylazetidin-3-yl)methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148652579
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 167606952
(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148501173
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 160841553
4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146203015
4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146194931
(7S)-4,8-dimethyl-2-(methylamino)-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645151
2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194208
(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 146195001
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 153444500
4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203365
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 166620287

Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 160924594) is (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(CC2CN(C(=O)c3cc(C(F)(F)F)n(C)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is SSMAVAMCVPTJCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26F3N7O2/c1-10(2)17-19(32)27-16-11(3)25-15(26-18(16)29(17)4)6-12-8-31(9-12)20(33)13-7-14(21(22,23)24)30(5)28-13/h7,10,12,17H,6,8-9H2,1-5H3,(H,27,32)/t17-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 465.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 160924594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).