(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one

C24H28F3N5O2 — CID 146609706

IUPAC(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESCOc1nc2c(c(N3CCN(C(=O)/C=C/C(F)(F)F)CC3)n1)CCN(c1cccc(C)c1C)C2
InChIInChI=1S/C24H28F3N5O2/c1-16-5-4-6-20(17(16)2)32-10-8-18-19(15-32)28-23(34-3)29-22(18)31-13-11-30(12-14-31)21(33)7-9-24(25,26)27/h4-7,9H,8,10-15H2,1-3H3/b9-7+
InChIKeyNSVZCWODXUFAEW-VQHVLOKHSA-N
MW475.52 g/mol
LogP3.43
Rot. Bonds4

About (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one

(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 146609706) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
PubChem CID146609706
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESCOc1nc2c(c(N3CCN(C(=O)/C=C/C(F)(F)F)CC3)n1)CCN(c1cccc(C)c1C)C2
InChIInChI=1S/C24H28F3N5O2/c1-16-5-4-6-20(17(16)2)32-10-8-18-19(15-32)28-23(34-3)29-22(18)31-13-11-30(12-14-31)21(33)7-9-24(25,26)27/h4-7,9H,8,10-15H2,1-3H3/b9-7+
InChIKeyNSVZCWODXUFAEW-VQHVLOKHSA-N
XLogP3.43
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 146609563
1-[4-[2-methoxy-7-(3-methoxy-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595099
1-[4-[7-(3-chloro-2-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595030
(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile
CID 146609471
(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide
CID 142595436
(E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 146609807
1-[4-[8-(8-chloronaphthalen-1-yl)-2-methoxy-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146433008
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one
CID 142595046
3-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]cyclopent-2-en-1-one
CID 142595384
2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 142595211
acetonitrile;1-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 142595171
2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 170115863

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (CID 146609706) is (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is COc1nc2c(c(N3CCN(C(=O)/C=C/C(F)(F)F)CC3)n1)CCN(c1cccc(C)c1C)C2.
What is the InChIKey of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is NSVZCWODXUFAEW-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-16-5-4-6-20(17(16)2)32-10-8-18-19(15-32)28-23(34-3)29-22(18)31-13-11-30(12-14-31)21(33)7-9-24(25,26)27/h4-7,9H,8,10-15H2,1-3H3/b9-7+.
What are the key properties of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 475.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 146609706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).