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

C28H37FN6O3 — CID 162780929

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

1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 162780929) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 162780929
• Molecular Formula: C28H37FN6O3
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.29
• IUPAC Name: 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2c(O)cccc2F)C3)[C@@H](C)C1
• InChI: InChI=1S/C28H37FN6O3/c1-4-25(37)33-14-15-35(19(3)16-33)27-21-11-13-34(26-22(29)9-6-10-24(26)36)17-23(21)30-28(31-27)38-18-20-8-7-12-32(20)5-2/h4,6,9-10,19-20,36H,1,5,7-8,11-18H2,2-3H3/t19-,20-/m0/s1
• InChIKey: WOZVYUXVXOKIRJ-PMACEKPBSA-N
• XLogP: 2.97
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 162780929) is 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2c(O)cccc2F)C3)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is WOZVYUXVXOKIRJ-PMACEKPBSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-4-25(37)33-14-15-35(19(3)16-33)27-21-11-13-34(26-22(29)9-6-10-24(26)36)17-23(21)30-28(31-27)38-18-20-8-7-12-32(20)5-2/h4,6,9-10,19-20,36H,1,5,7-8,11-18H2,2-3H3/t19-,20-/m0/s1.

What are the key properties of 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 524.64 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162780929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).