1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C28H33ClFN7O2 — CID 140851286

IUPAC1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(F)c2Cl)C3)CCN1C(=O)C=C
InChIInChI=1S/C28H33ClFN7O2/c1-4-25(38)37-14-13-36(16-20(37)15-31-2)27-21-10-12-35(24-9-5-8-22(30)26(24)29)17-23(21)32-28(33-27)39-18-19-7-6-11-34(19)3/h4-5,8-9,19-20H,1,6-7,10-18H2,3H3/t19-,20-/m0/s1
InChIKeySZZNQBTURHMZOV-PMACEKPBSA-N
MW554.07 g/mol
LogP3.43
Rot. Bonds7

About 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 140851286) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID140851286
Molecular FormulaC28H33ClFN7O2
Molecular Weight554.07 g/mol
Exact Mass553.24
IUPAC Name1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(F)c2Cl)C3)CCN1C(=O)C=C
InChIInChI=1S/C28H33ClFN7O2/c1-4-25(38)37-14-13-36(16-20(37)15-31-2)27-21-10-12-35(24-9-5-8-22(30)26(24)29)17-23(21)32-28(33-27)39-18-19-7-6-11-34(19)3/h4-5,8-9,19-20H,1,6-7,10-18H2,3H3/t19-,20-/m0/s1
InChIKeySZZNQBTURHMZOV-PMACEKPBSA-N
XLogP3.43
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-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 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 140851286) is 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(F)c2Cl)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SZZNQBTURHMZOV-PMACEKPBSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-4-25(38)37-14-13-36(16-20(37)15-31-2)27-21-10-12-35(24-9-5-8-22(30)26(24)29)17-23(21)32-28(33-27)39-18-19-7-6-11-34(19)3/h4-5,8-9,19-20H,1,6-7,10-18H2,3H3/t19-,20-/m0/s1.
What are the key properties of 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 554.07 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140851286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).