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

C20H21F3N8O — CID 146194099

IUPAC(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21F3N8O/c1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t12-/m0/s1
InChIKeyKKHCZENFFDIZHM-LBPRGKRZSA-N
MW446.44 g/mol
LogP2.83
Rot. Bonds5

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

(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146194099) has the molecular formula C20H21F3N8O and a molecular weight of 446.44 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146194099
Molecular FormulaC20H21F3N8O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21F3N8O/c1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t12-/m0/s1
InChIKeyKKHCZENFFDIZHM-LBPRGKRZSA-N
XLogP2.83
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146194099) is (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is KKHCZENFFDIZHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N8O/c1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t12-/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 446.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).