(6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one

C23H32F3N5O3 — CID 70870513

IUPAC(6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one
SMILESCN[C@@H](CC(=O)N1CCc2c(nc(C3CCCC3)nc2C(F)(F)F)C1)CN1C[C@H](C)OCC1=O
InChIInChI=1S/C23H32F3N5O3/c1-14-10-31(20(33)13-34-14)11-16(27-2)9-19(32)30-8-7-17-18(12-30)28-22(15-5-3-4-6-15)29-21(17)23(24,25)26/h14-16,27H,3-13H2,1-2H3/t14-,16-/m0/s1
InChIKeyZYIPUSQWJOVEOP-HOCLYGCPSA-N
MW483.54 g/mol
LogP2.26
Rot. Bonds6

About (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one

(6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one (PubChem CID 70870513) has the molecular formula C23H32F3N5O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name(6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one
PubChem CID70870513
Molecular FormulaC23H32F3N5O3
Molecular Weight483.54 g/mol
Exact Mass483.25
IUPAC Name(6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one
SMILESCN[C@@H](CC(=O)N1CCc2c(nc(C3CCCC3)nc2C(F)(F)F)C1)CN1C[C@H](C)OCC1=O
InChIInChI=1S/C23H32F3N5O3/c1-14-10-31(20(33)13-34-14)11-16(27-2)9-19(32)30-8-7-17-18(12-30)28-22(15-5-3-4-6-15)29-21(17)23(24,25)26/h14-16,27H,3-13H2,1-2H3/t14-,16-/m0/s1
InChIKeyZYIPUSQWJOVEOP-HOCLYGCPSA-N
XLogP2.26
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one?
The IUPAC name of (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one (CID 70870513) is (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one.
What is the SMILES notation for (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one?
The canonical SMILES for (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one is CN[C@@H](CC(=O)N1CCc2c(nc(C3CCCC3)nc2C(F)(F)F)C1)CN1C[C@H](C)OCC1=O.
What is the InChIKey of (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one?
The InChIKey is ZYIPUSQWJOVEOP-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H32F3N5O3/c1-14-10-31(20(33)13-34-14)11-16(27-2)9-19(32)30-8-7-17-18(12-30)28-22(15-5-3-4-6-15)29-21(17)23(24,25)26/h14-16,27H,3-13H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one?
(6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one has a molecular weight of 483.54 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one is sourced from PubChem (CID 70870513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).