(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

C23H27F3N8O — CID 153444773

IUPAC(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
SMILESCc1nc(C(F)(F)F)ccc1Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)cn1
InChIInChI=1S/C23H27F3N8O/c1-12(2)19-21(35)31-18-14(4)30-22(32-20(18)33(19)5)27-8-15-9-28-34(10-15)11-16-6-7-17(23(24,25)26)29-13(16)3/h6-7,9-10,12,19H,8,11H2,1-5H3,(H,31,35)(H,27,30,32)/t19-/m0/s1
InChIKeyJBLVPUMSGICMQZ-IBGZPJMESA-N
MW488.52 g/mol
LogP3.78
Rot. Bonds6

About (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

(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 (PubChem CID 153444773) has the molecular formula C23H27F3N8O and a molecular weight of 488.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153444773
Molecular FormulaC23H27F3N8O
Molecular Weight488.52 g/mol
Exact Mass488.23
IUPAC Name(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
SMILESCc1nc(C(F)(F)F)ccc1Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)cn1
InChIInChI=1S/C23H27F3N8O/c1-12(2)19-21(35)31-18-14(4)30-22(32-20(18)33(19)5)27-8-15-9-28-34(10-15)11-16-6-7-17(23(24,25)26)29-13(16)3/h6-7,9-10,12,19H,8,11H2,1-5H3,(H,31,35)(H,27,30,32)/t19-/m0/s1
InChIKeyJBLVPUMSGICMQZ-IBGZPJMESA-N
XLogP3.78
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C(F)(F)F)ccc1Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)cn1.
What is the InChIKey of (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?
The InChIKey is JBLVPUMSGICMQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3N8O/c1-12(2)19-21(35)31-18-14(4)30-22(32-20(18)33(19)5)27-8-15-9-28-34(10-15)11-16-6-7-17(23(24,25)26)29-13(16)3/h6-7,9-10,12,19H,8,11H2,1-5H3,(H,31,35)(H,27,30,32)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.52 g/mol, XLogP of 3.78, 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-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 153444773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).