(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

C23H27F3N8O2 — CID 166026512

IUPAC(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
SMILESCOc1cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)cnc1C(F)(F)F
InChIInChI=1S/C23H27F3N8O2/c1-12(2)18-21(35)31-17-13(3)30-22(32-20(17)33(18)4)28-8-15-9-29-34(11-15)10-14-6-16(36-5)19(27-7-14)23(24,25)26/h6-7,9,11-12,18H,8,10H2,1-5H3,(H,31,35)(H,28,30,32)/t18-/m0/s1
InChIKeyYTTWEXSMKONEGB-SFHVURJKSA-N
MW504.52 g/mol
LogP3.48
Rot. Bonds7

About (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

(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 (PubChem CID 166026512) has the molecular formula C23H27F3N8O2 and a molecular weight of 504.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166026512
Molecular FormulaC23H27F3N8O2
Molecular Weight504.52 g/mol
Exact Mass504.22
IUPAC Name(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
SMILESCOc1cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)cnc1C(F)(F)F
InChIInChI=1S/C23H27F3N8O2/c1-12(2)18-21(35)31-17-13(3)30-22(32-20(17)33(18)4)28-8-15-9-29-34(11-15)10-14-6-16(36-5)19(27-7-14)23(24,25)26/h6-7,9,11-12,18H,8,10H2,1-5H3,(H,31,35)(H,28,30,32)/t18-/m0/s1
InChIKeyYTTWEXSMKONEGB-SFHVURJKSA-N
XLogP3.48
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)cnc1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YTTWEXSMKONEGB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F3N8O2/c1-12(2)18-21(35)31-17-13(3)30-22(32-20(17)33(18)4)28-8-15-9-29-34(11-15)10-14-6-16(36-5)19(27-7-14)23(24,25)26/h6-7,9,11-12,18H,8,10H2,1-5H3,(H,31,35)(H,28,30,32)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166026512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).