N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C27H26Cl2N6O — CID 123635174

About N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 123635174) has the molecular formula C27H26Cl2N6O and a molecular weight of 521.45 g/mol. Its IUPAC name is N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• PubChem CID: 123635174
• Molecular Formula: C27H26Cl2N6O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.15
• IUPAC Name: N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• SMILES: CN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(Cl)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C27H26Cl2N6O/c1-33(19-12-13-19)14-4-7-22(36)34(2)20-5-3-6-21(15-20)35-25(29)23(17-8-10-18(28)11-9-17)24-26(30)31-16-32-27(24)35/h3-11,15-16,19H,12-14H2,1-2H3,(H2,30,31,32)
• InChIKey: LYRGHOJXOIOAKR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The IUPAC name of N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 123635174) is N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

What is the SMILES notation for N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The canonical SMILES for N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2c(Cl)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The InChIKey is LYRGHOJXOIOAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O/c1-33(19-12-13-19)14-4-7-22(36)34(2)20-5-3-6-21(15-20)35-25(29)23(17-8-10-18(28)11-9-17)24-26(30)31-16-32-27(24)35/h3-11,15-16,19H,12-14H2,1-2H3,(H2,30,31,32).

What are the key properties of N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 521.45 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 123635174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).