(5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C28H28ClFN8OS — CID 59322449

About (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 59322449) has the molecular formula C28H28ClFN8OS and a molecular weight of 579.11 g/mol. Its IUPAC name is (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 59322449
• Molecular Formula: C28H28ClFN8OS
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.18
• IUPAC Name: (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3c2/C(=C/c2cncs2)C(=O)N3)CC1
• InChI: InChI=1S/C28H28ClFN8OS/c1-36(2)9-10-38-14-23(18-3-4-22(30)21(29)11-18)34-26(38)17-5-7-37(8-6-17)27-24-20(12-19-13-31-16-40-19)28(39)35-25(24)32-15-33-27/h3-4,11-17H,5-10H2,1-2H3,(H,32,33,35,39)/b20-12-
• InChIKey: RKMKKRDTCARGDV-NDENLUEZSA-N
• XLogP: 5.03
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 59322449) is (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3c2/C(=C/c2cncs2)C(=O)N3)CC1.

What is the InChIKey of (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is RKMKKRDTCARGDV-NDENLUEZSA-N. The full InChI is InChI=1S/C28H28ClFN8OS/c1-36(2)9-10-38-14-23(18-3-4-22(30)21(29)11-18)34-26(38)17-5-7-37(8-6-17)27-24-20(12-19-13-31-16-40-19)28(39)35-25(24)32-15-33-27/h3-4,11-17H,5-10H2,1-2H3,(H,32,33,35,39)/b20-12-.

What are the key properties of (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 579.11 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 59322449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).