2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C29H33ClN8O3 — CID 166630290

About 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166630290) has the molecular formula C29H33ClN8O3 and a molecular weight of 577.09 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 166630290
• Molecular Formula: C29H33ClN8O3
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CC(=O)NCCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
• InChI: InChI=1S/C29H33ClN8O3/c1-3-25(39)32-14-6-9-26(40)38-17-15-37(16-18-38)21-12-10-20(11-13-21)34-29-33-19-23(30)27(36-29)35-24-8-5-4-7-22(24)28(41)31-2/h3-5,7-8,10-13,19H,1,6,9,14-18H2,2H3,(H,31,41)(H,32,39)(H2,33,34,35,36)
• InChIKey: DAHMGMVZHDSSPB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 131.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166630290) is 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)NCCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1.

What is the InChIKey of 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is DAHMGMVZHDSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O3/c1-3-25(39)32-14-6-9-26(40)38-17-15-37(16-18-38)21-12-10-20(11-13-21)34-29-33-19-23(30)27(36-29)35-24-8-5-4-7-22(24)28(41)31-2/h3-5,7-8,10-13,19H,1,6,9,14-18H2,2H3,(H,31,41)(H,32,39)(H2,33,34,35,36).

What are the key properties of 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 577.09 g/mol, XLogP of 3.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166630290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).