(7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one

C20H24F3N7O2 — CID 146202587

IUPAC(7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one
SMILESCc1nc(NC2CC(Cn3nccc3C(F)(F)F)C2)nc2c1NC(=O)[C@@]1(CCOC1)N2C
InChIInChI=1S/C20H24F3N7O2/c1-11-15-16(29(2)19(17(31)27-15)4-6-32-10-19)28-18(25-11)26-13-7-12(8-13)9-30-14(3-5-24-30)20(21,22)23/h3,5,12-13H,4,6-10H2,1-2H3,(H,27,31)(H,25,26,28)/t12?,13?,19-/m0/s1
InChIKeyHNQVPZCVQSGGDU-RMTLACHYSA-N
MW451.45 g/mol
LogP2.44
Rot. Bonds4

About (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one

(7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one (PubChem CID 146202587) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one
PubChem CID146202587
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name(7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one
SMILESCc1nc(NC2CC(Cn3nccc3C(F)(F)F)C2)nc2c1NC(=O)[C@@]1(CCOC1)N2C
InChIInChI=1S/C20H24F3N7O2/c1-11-15-16(29(2)19(17(31)27-15)4-6-32-10-19)28-18(25-11)26-13-7-12(8-13)9-30-14(3-5-24-30)20(21,22)23/h3,5,12-13H,4,6-10H2,1-2H3,(H,27,31)(H,25,26,28)/t12?,13?,19-/m0/s1
InChIKeyHNQVPZCVQSGGDU-RMTLACHYSA-N
XLogP2.44
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]amino]-5,7-dihydropteridin-6-one
CID 146194715
(7S)-4,7,8-trimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195055
(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146193982
(7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146193984
7-(1-Methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146193985
(7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194039
7-(2-Methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194041
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194123
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194124
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194194
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194197
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194199

Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
The IUPAC name of (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one (CID 146202587) is (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one is Cc1nc(NC2CC(Cn3nccc3C(F)(F)F)C2)nc2c1NC(=O)[C@@]1(CCOC1)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
The InChIKey is HNQVPZCVQSGGDU-RMTLACHYSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-11-15-16(29(2)19(17(31)27-15)4-6-32-10-19)28-18(25-11)26-13-7-12(8-13)9-30-14(3-5-24-30)20(21,22)23/h3,5,12-13H,4,6-10H2,1-2H3,(H,27,31)(H,25,26,28)/t12?,13?,19-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
(7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one has a molecular weight of 451.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one is sourced from PubChem (CID 146202587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).