(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

C24H28F3N7O2 — CID 161082620

IUPAC(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3ccc(C(F)(F)F)nc3C(C)(C)O)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C24H28F3N7O2/c1-13-19-21(33(5)14(2)22(35)32-19)31-18(29-13)9-6-15-10-28-34(11-15)12-16-7-8-17(24(25,26)27)30-20(16)23(3,4)36/h7-8,10-11,14,36H,6,9,12H2,1-5H3,(H,32,35)/t14-/m0/s1
InChIKeyUGCJUIIASRJFPO-AWEZNQCLSA-N
MW503.53 g/mol
LogP3.23
Rot. Bonds6

About (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 161082620) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID161082620
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3ccc(C(F)(F)F)nc3C(C)(C)O)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C24H28F3N7O2/c1-13-19-21(33(5)14(2)22(35)32-19)31-18(29-13)9-6-15-10-28-34(11-15)12-16-7-8-17(24(25,26)27)30-20(16)23(3,4)36/h7-8,10-11,14,36H,6,9,12H2,1-5H3,(H,32,35)/t14-/m0/s1
InChIKeyUGCJUIIASRJFPO-AWEZNQCLSA-N
XLogP3.23
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 161082620) is (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(CCc2cnn(Cc3ccc(C(F)(F)F)nc3C(C)(C)O)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is UGCJUIIASRJFPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-13-19-21(33(5)14(2)22(35)32-19)31-18(29-13)9-6-15-10-28-34(11-15)12-16-7-8-17(24(25,26)27)30-20(16)23(3,4)36/h7-8,10-11,14,36H,6,9,12H2,1-5H3,(H,32,35)/t14-/m0/s1.
What are the key properties of (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 503.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 161082620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).