(5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one

C21H30F3N5O3 — CID 11952918

IUPAC(5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one
SMILESCOCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C[C@H](C)CCC1=O)C2
InChIInChI=1S/C21H30F3N5O3/c1-13-3-4-18(30)29(10-13)11-14(25)9-19(31)28-7-5-15-16(12-28)26-17(6-8-32-2)27-20(15)21(22,23)24/h13-14H,3-12,25H2,1-2H3/t13-,14+/m1/s1
InChIKeyZMFRTOJDRJYDQC-KGLIPLIRSA-N
MW457.50 g/mol
LogP1.54
Rot. Bonds7

About (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one

(5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one (PubChem CID 11952918) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one
PubChem CID11952918
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC Name(5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one
SMILESCOCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C[C@H](C)CCC1=O)C2
InChIInChI=1S/C21H30F3N5O3/c1-13-3-4-18(30)29(10-13)11-14(25)9-19(31)28-7-5-15-16(12-28)26-17(6-8-32-2)27-20(15)21(22,23)24/h13-14H,3-12,25H2,1-2H3/t13-,14+/m1/s1
InChIKeyZMFRTOJDRJYDQC-KGLIPLIRSA-N
XLogP1.54
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
The IUPAC name of (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one (CID 11952918) is (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one.
What is the SMILES notation for (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
The canonical SMILES for (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one is COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C[C@H](C)CCC1=O)C2.
What is the InChIKey of (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
The InChIKey is ZMFRTOJDRJYDQC-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H30F3N5O3/c1-13-3-4-18(30)29(10-13)11-14(25)9-19(31)28-7-5-15-16(12-28)26-17(6-8-32-2)27-20(15)21(22,23)24/h13-14H,3-12,25H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
(5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one has a molecular weight of 457.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 11952918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).