1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C28H35ClF2N6O3 — CID 168740403

About 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 168740403) has the molecular formula C28H35ClF2N6O3 and a molecular weight of 577.08 g/mol. Its IUPAC name is 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 168740403
• Molecular Formula: C28H35ClF2N6O3
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.24
• IUPAC Name: 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2COC(c2c(F)c(N)cc(C)c2Cl)C3)[C@@H](C)C1
• InChI: InChI=1S/C28H35ClF2N6O3/c1-5-23(38)36-6-7-37(16(3)11-36)27-19-14-39-22(24-25(29)15(2)8-20(32)26(24)31)10-21(19)33-28(34-27)40-13-18-9-17(30)12-35(18)4/h5,8,16-18,22H,1,6-7,9-14,32H2,2-4H3/t16-,17+,18-,22?/m0/s1
• InChIKey: VBTZITXSNJDICY-OFRRTHGGSA-N
• XLogP: 3.62
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 168740403) is 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2COC(c2c(F)c(N)cc(C)c2Cl)C3)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is VBTZITXSNJDICY-OFRRTHGGSA-N. The full InChI is InChI=1S/C28H35ClF2N6O3/c1-5-23(38)36-6-7-37(16(3)11-36)27-19-14-39-22(24-25(29)15(2)8-20(32)26(24)31)10-21(19)33-28(34-27)40-13-18-9-17(30)12-35(18)4/h5,8,16-18,22H,1,6-7,9-14,32H2,2-4H3/t16-,17+,18-,22?/m0/s1.

What are the key properties of 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 577.08 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[7-(5-amino-2-chloro-6-fluoro-3-methylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168740403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).