2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C35H41ClFN7O3S — CID 142595447

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 142595447) has the molecular formula C35H41ClFN7O3S and a molecular weight of 694.28 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 142595447
• Molecular Formula: C35H41ClFN7O3S
• Molecular Weight: 694.28 g/mol
• Exact Mass: 693.27
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OCCCN3CCOC[C@@H]3CS)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CF
• InChI: InChI=1S/C35H41ClFN7O3S/c36-29-7-1-5-25-6-2-8-31(33(25)29)42-15-11-28-30(22-42)39-35(47-19-4-14-41-18-20-46-23-27(41)24-48)40-34(28)43-16-17-44(26(21-43)10-13-38)32(45)9-3-12-37/h1-3,5-9,26-27,48H,4,10-12,14-24H2/b9-3+/t26-,27+/m0/s1
• InChIKey: XOWUZNDVZVYNLE-HXNWHAAPSA-N
• XLogP: 4.70
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.28
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 142595447) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCCCN3CCOC[C@@H]3CS)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CF.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is XOWUZNDVZVYNLE-HXNWHAAPSA-N. The full InChI is InChI=1S/C35H41ClFN7O3S/c36-29-7-1-5-25-6-2-8-31(33(25)29)42-15-11-28-30(22-42)39-35(47-19-4-14-41-18-20-46-23-27(41)24-48)40-34(28)43-16-17-44(26(21-43)10-13-38)32(45)9-3-12-37/h1-3,5-9,26-27,48H,4,10-12,14-24H2/b9-3+/t26-,27+/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 694.28 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(3R)-3-(sulfanylmethyl)morpholin-4-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).