(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C21H24F3N7O3 — CID 146202621

IUPAC(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC1([C@H]2C(=O)Nc3c(C)nc(NC4CC(C(=O)n5nccc5C(F)(F)F)C4)nc3N2C)CC1
InChIInChI=1S/C21H24F3N7O3/c1-10-14-16(30(2)15(17(32)28-14)20(34-3)5-6-20)29-19(26-10)27-12-8-11(9-12)18(33)31-13(4-7-25-31)21(22,23)24/h4,7,11-12,15H,5-6,8-9H2,1-3H3,(H,28,32)(H,26,27,29)/t11?,12?,15-/m1/s1
InChIKeyMDAPUOPJZSUGGA-KOHJWAIASA-N
MW479.46 g/mol
LogP2.47
Rot. Bonds5

About (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146202621) has the molecular formula C21H24F3N7O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146202621
Molecular FormulaC21H24F3N7O3
Molecular Weight479.46 g/mol
Exact Mass479.19
IUPAC Name(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC1([C@H]2C(=O)Nc3c(C)nc(NC4CC(C(=O)n5nccc5C(F)(F)F)C4)nc3N2C)CC1
InChIInChI=1S/C21H24F3N7O3/c1-10-14-16(30(2)15(17(32)28-14)20(34-3)5-6-20)29-19(26-10)27-12-8-11(9-12)18(33)31-13(4-7-25-31)21(22,23)24/h4,7,11-12,15H,5-6,8-9H2,1-3H3,(H,28,32)(H,26,27,29)/t11?,12?,15-/m1/s1
InChIKeyMDAPUOPJZSUGGA-KOHJWAIASA-N
XLogP2.47
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146202621) is (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is COC1([C@H]2C(=O)Nc3c(C)nc(NC4CC(C(=O)n5nccc5C(F)(F)F)C4)nc3N2C)CC1.
What is the InChIKey of (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is MDAPUOPJZSUGGA-KOHJWAIASA-N. The full InChI is InChI=1S/C21H24F3N7O3/c1-10-14-16(30(2)15(17(32)28-14)20(34-3)5-6-20)29-19(26-10)27-12-8-11(9-12)18(33)31-13(4-7-25-31)21(22,23)24/h4,7,11-12,15H,5-6,8-9H2,1-3H3,(H,28,32)(H,26,27,29)/t11?,12?,15-/m1/s1.
What are the key properties of (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 479.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).