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

C18H22F3N7O — CID 146194715

IUPAC(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@@H]2CC[C@@H](n3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O/c1-9-14-15(27(3)10(2)16(29)24-14)25-17(22-9)23-11-4-5-12(8-11)28-7-6-13(26-28)18(19,20)21/h6-7,10-12H,4-5,8H2,1-3H3,(H,24,29)(H,22,23,25)/t10-,11+,12+/m0/s1
InChIKeyRGMOVIJXLHBOJU-QJPTWQEYSA-N
MW409.42 g/mol
LogP2.98
Rot. Bonds3

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

(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194715) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194715
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@@H]2CC[C@@H](n3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O/c1-9-14-15(27(3)10(2)16(29)24-14)25-17(22-9)23-11-4-5-12(8-11)28-7-6-13(26-28)18(19,20)21/h6-7,10-12H,4-5,8H2,1-3H3,(H,24,29)(H,22,23,25)/t10-,11+,12+/m0/s1
InChIKeyRGMOVIJXLHBOJU-QJPTWQEYSA-N
XLogP2.98
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one (CID 146194715) is (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(N[C@@H]2CC[C@@H](n3ccc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is RGMOVIJXLHBOJU-QJPTWQEYSA-N. The full InChI is InChI=1S/C18H22F3N7O/c1-9-14-15(27(3)10(2)16(29)24-14)25-17(22-9)23-11-4-5-12(8-11)28-7-6-13(26-28)18(19,20)21/h6-7,10-12H,4-5,8H2,1-3H3,(H,24,29)(H,22,23,25)/t10-,11+,12+/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 409.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).