2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

C34H52ClFN6O2 — CID 168880827

About 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (PubChem CID 168880827) has the molecular formula C34H52ClFN6O2 and a molecular weight of 631.28 g/mol. Its IUPAC name is 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• PubChem CID: 168880827
• Molecular Formula: C34H52ClFN6O2
• Molecular Weight: 631.28 g/mol
• Exact Mass: 630.38
• IUPAC Name: 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc(CCCC(/C=C\CC)=C(/C)Cl)c2CCC)CC1CC#N.CC
• InChI: InChI=1S/C32H46ClFN6O2.C2H6/c1-6-8-12-25(23(3)33)13-9-15-29-28(11-7-2)30(37-32(36-29)42-22-27-14-10-18-38(27)5)39-19-20-40(31(41)24(4)34)26(21-39)16-17-35;1-2/h8,12,26-27H,4,6-7,9-11,13-16,18-22H2,1-3,5H3;1-2H3/b12-8-,25-23-
• InChIKey: GYUSCNMKRNDTGR-VJQCMTJBSA-N
• XLogP: 7.14
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.28
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The IUPAC name of 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (CID 168880827) is 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

What is the SMILES notation for 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The canonical SMILES for 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc(CCCC(/C=C\CC)=C(/C)Cl)c2CCC)CC1CC#N.CC.

What is the InChIKey of 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The InChIKey is GYUSCNMKRNDTGR-VJQCMTJBSA-N. The full InChI is InChI=1S/C32H46ClFN6O2.C2H6/c1-6-8-12-25(23(3)33)13-9-15-29-28(11-7-2)30(37-32(36-29)42-22-27-14-10-18-38(27)5)39-19-20-40(31(41)24(4)34)26(21-39)16-17-35;1-2/h8,12,26-27H,4,6-7,9-11,13-16,18-22H2,1-3,5H3;1-2H3/b12-8-,25-23-;.

What are the key properties of 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane has a molecular weight of 631.28 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is sourced from PubChem (CID 168880827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).