(7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one

C21H27F3N8O — CID 146193969

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@@H]2CC[C@H](Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H27F3N8O/c1-10(2)17-19(33)30-16-11(3)27-20(31-18(16)32(17)4)29-13-6-5-12(7-13)28-15-9-25-14(8-26-15)21(22,23)24/h8-10,12-13,17H,5-7H2,1-4H3,(H,26,28)(H,30,33)(H,27,29,31)/t12-,13+,17-/m0/s1
InChIKeyVUYNDLXVUPTPTC-AHIWAGSCSA-N
MW464.50 g/mol
LogP3.45
Rot. Bonds5

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146193969) has the molecular formula C21H27F3N8O and a molecular weight of 464.50 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146193969
Molecular FormulaC21H27F3N8O
Molecular Weight464.50 g/mol
Exact Mass464.23
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@@H]2CC[C@H](Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H27F3N8O/c1-10(2)17-19(33)30-16-11(3)27-20(31-18(16)32(17)4)29-13-6-5-12(7-13)28-15-9-25-14(8-26-15)21(22,23)24/h8-10,12-13,17H,5-7H2,1-4H3,(H,26,28)(H,30,33)(H,27,29,31)/t12-,13+,17-/m0/s1
InChIKeyVUYNDLXVUPTPTC-AHIWAGSCSA-N
XLogP3.45
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one (CID 146193969) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(N[C@@H]2CC[C@H](Nc3cnc(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-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is VUYNDLXVUPTPTC-AHIWAGSCSA-N. The full InChI is InChI=1S/C21H27F3N8O/c1-10(2)17-19(33)30-16-11(3)27-20(31-18(16)32(17)4)29-13-6-5-12(7-13)28-15-9-25-14(8-26-15)21(22,23)24/h8-10,12-13,17H,5-7H2,1-4H3,(H,26,28)(H,30,33)(H,27,29,31)/t12-,13+,17-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 464.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).