(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C21H26F3N7O — CID 146194411

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H26F3N7O/c1-10(2)17-19(32)29-16-11(3)26-20(30-18(16)31(17)4)28-14-7-13(8-14)27-15-6-5-12(9-25-15)21(22,23)24/h5-6,9-10,13-14,17H,7-8H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t13?,14?,17-/m0/s1
InChIKeyADOFDUDWLHWOQX-KVULBXGLSA-N
MW449.48 g/mol
LogP3.67
Rot. Bonds5

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194411) has the molecular formula C21H26F3N7O and a molecular weight of 449.48 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194411
Molecular FormulaC21H26F3N7O
Molecular Weight449.48 g/mol
Exact Mass449.22
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H26F3N7O/c1-10(2)17-19(32)29-16-11(3)26-20(30-18(16)31(17)4)28-14-7-13(8-14)27-15-6-5-12(9-25-15)21(22,23)24/h5-6,9-10,13-14,17H,7-8H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t13?,14?,17-/m0/s1
InChIKeyADOFDUDWLHWOQX-KVULBXGLSA-N
XLogP3.67
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194411) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Nc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is ADOFDUDWLHWOQX-KVULBXGLSA-N. The full InChI is InChI=1S/C21H26F3N7O/c1-10(2)17-19(32)29-16-11(3)26-20(30-18(16)31(17)4)28-14-7-13(8-14)27-15-6-5-12(9-25-15)21(22,23)24/h5-6,9-10,13-14,17H,7-8H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t13?,14?,17-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 449.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).