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

C28H37FN6O2 — CID 134340214

IUPAC1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CC1
InChIInChI=1S/C28H37FN6O2/c1-5-25(36)33-13-15-34(16-14-33)27-22-10-12-35(26-19(2)8-9-23(29)20(26)3)17-24(22)30-28(31-27)37-18-21-7-6-11-32(21)4/h5,8-9,21H,1,6-7,10-18H2,2-4H3/t21-/m0/s1
InChIKeyJBDGKLZTELGMGN-NRFANRHFSA-N
MW508.64 g/mol
LogP3.10
Rot. Bonds6

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

1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134340214) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134340214
Molecular FormulaC28H37FN6O2
Molecular Weight508.64 g/mol
Exact Mass508.30
IUPAC Name1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CC1
InChIInChI=1S/C28H37FN6O2/c1-5-25(36)33-13-15-34(16-14-33)27-22-10-12-35(26-19(2)8-9-23(29)20(26)3)17-24(22)30-28(31-27)37-18-21-7-6-11-32(21)4/h5,8-9,21H,1,6-7,10-18H2,2-4H3/t21-/m0/s1
InChIKeyJBDGKLZTELGMGN-NRFANRHFSA-N
XLogP3.10
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134340214) is 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CC1.
What is the InChIKey of 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JBDGKLZTELGMGN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37FN6O2/c1-5-25(36)33-13-15-34(16-14-33)27-22-10-12-35(26-19(2)8-9-23(29)20(26)3)17-24(22)30-28(31-27)37-18-21-7-6-11-32(21)4/h5,8-9,21H,1,6-7,10-18H2,2-4H3/t21-/m0/s1.
What are the key properties of 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 508.64 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134340214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).