(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide

C29H24Cl3N7OS — CID 142040052

About (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide

(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide (PubChem CID 142040052) has the molecular formula C29H24Cl3N7OS and a molecular weight of 624.99 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide
• PubChem CID: 142040052
• Molecular Formula: C29H24Cl3N7OS
• Molecular Weight: 624.99 g/mol
• Exact Mass: 623.08
• IUPAC Name: (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide
• SMILES: C=C(c1cccs1)[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H24Cl3N7OS/c1-18(24-6-3-11-41-24)27(28(40)34-15-20-7-8-22(31)23(32)13-20)36-25-14-26(39-10-9-33-17-39)38-29(37-25)35-16-19-4-2-5-21(30)12-19/h2-14,17,27H,1,15-16H2,(H,34,40)(H2,35,36,37,38)/t27-/m1/s1
• InChIKey: PQFHSCFWMFTOJY-HHHXNRCGSA-N
• XLogP: 7.11
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide?

The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide (CID 142040052) is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide.

What is the SMILES notation for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide?

The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide is C=C(c1cccs1)[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide?

The InChIKey is PQFHSCFWMFTOJY-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H24Cl3N7OS/c1-18(24-6-3-11-41-24)27(28(40)34-15-20-7-8-22(31)23(32)13-20)36-25-14-26(39-10-9-33-17-39)38-29(37-25)35-16-19-4-2-5-21(30)12-19/h2-14,17,27H,1,15-16H2,(H,34,40)(H2,35,36,37,38)/t27-/m1/s1.

What are the key properties of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide?

(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide has a molecular weight of 624.99 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide is sourced from PubChem (CID 142040052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).