2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C35H48ClN7O3 — CID 163507901

About 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 163507901) has the molecular formula C35H48ClN7O3 and a molecular weight of 650.27 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 163507901
• Molecular Formula: C35H48ClN7O3
• Molecular Weight: 650.27 g/mol
• Exact Mass: 649.35
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CCC(=O)CCCCCCCCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1
• InChI: InChI=1S/C35H48ClN7O3/c1-4-27(44)14-10-8-6-5-7-9-13-19-42-20-22-43(23-21-42)26-17-18-31(32(24-26)46-3)40-35-38-25-29(36)33(41-35)39-30-16-12-11-15-28(30)34(45)37-2/h11-12,15-18,24-25H,4-10,13-14,19-23H2,1-3H3,(H,37,45)(H2,38,39,40,41)
• InChIKey: VSXXLFRLPVAHPR-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.27
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 163507901) is 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CCC(=O)CCCCCCCCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1.

What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is VSXXLFRLPVAHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN7O3/c1-4-27(44)14-10-8-6-5-7-9-13-19-42-20-22-43(23-21-42)26-17-18-31(32(24-26)46-3)40-35-38-25-29(36)33(41-35)39-30-16-12-11-15-28(30)34(45)37-2/h11-12,15-18,24-25H,4-10,13-14,19-23H2,1-3H3,(H,37,45)(H2,38,39,40,41).

What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 650.27 g/mol, XLogP of 7.21, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 163507901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).