(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

C32H41ClF3N7O2 — CID 134340640

IUPAC(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCCC4)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C32H41ClF3N7O2/c1-39-12-5-7-23(39)22-45-31-37-26-21-43(27-9-4-8-25(33)29(27)32(34,35)36)16-11-24(26)30(38-31)42-19-17-41(18-20-42)28(44)10-6-15-40-13-2-3-14-40/h4,6,8-10,23H,2-3,5,7,11-22H2,1H3/b10-6+/t23-/m0/s1
InChIKeyIDILGDYBALOAQU-LNLBBOMNSA-N
MW648.17 g/mol
LogP4.49
Rot. Bonds8

About (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 134340640) has the molecular formula C32H41ClF3N7O2 and a molecular weight of 648.17 g/mol. Its IUPAC name is (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID134340640
Molecular FormulaC32H41ClF3N7O2
Molecular Weight648.17 g/mol
Exact Mass647.30
IUPAC Name(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCCC4)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C32H41ClF3N7O2/c1-39-12-5-7-23(39)22-45-31-37-26-21-43(27-9-4-8-25(33)29(27)32(34,35)36)16-11-24(26)30(38-31)42-19-17-41(18-20-42)28(44)10-6-15-40-13-2-3-14-40/h4,6,8-10,23H,2-3,5,7,11-22H2,1H3/b10-6+/t23-/m0/s1
InChIKeyIDILGDYBALOAQU-LNLBBOMNSA-N
XLogP4.49
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.17
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 134340640) is (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCCC4)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is IDILGDYBALOAQU-LNLBBOMNSA-N. The full InChI is InChI=1S/C32H41ClF3N7O2/c1-39-12-5-7-23(39)22-45-31-37-26-21-43(27-9-4-8-25(33)29(27)32(34,35)36)16-11-24(26)30(38-31)42-19-17-41(18-20-42)28(44)10-6-15-40-13-2-3-14-40/h4,6,8-10,23H,2-3,5,7,11-22H2,1H3/b10-6+/t23-/m0/s1.
What are the key properties of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 648.17 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 134340640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).