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

C30H34ClN7O3 — CID 166630924

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

2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166630924) has the molecular formula C30H34ClN7O3 and a molecular weight of 576.10 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 166630924
• Molecular Formula: C30H34ClN7O3
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.24
• IUPAC Name: 2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CC(=O)NCCCC(=O)N1CCC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
• InChI: InChI=1S/C30H34ClN7O3/c1-3-26(39)33-16-6-9-27(40)38-17-14-21(15-18-38)20-10-12-22(13-11-20)35-30-34-19-24(31)28(37-30)36-25-8-5-4-7-23(25)29(41)32-2/h3-5,7-8,10-13,19,21H,1,6,9,14-18H2,2H3,(H,32,41)(H,33,39)(H2,34,35,36,37)
• InChIKey: NVGBYJLJZJMQTG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 128.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166630924) is 2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

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

The canonical SMILES for 2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)NCCCC(=O)N1CCC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1.

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

The InChIKey is NVGBYJLJZJMQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O3/c1-3-26(39)33-16-6-9-27(40)38-17-14-21(15-18-38)20-10-12-22(13-11-20)35-30-34-19-24(31)28(37-30)36-25-8-5-4-7-23(25)29(41)32-2/h3-5,7-8,10-13,19,21H,1,6,9,14-18H2,2H3,(H,32,41)(H,33,39)(H2,34,35,36,37).

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

2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 576.10 g/mol, XLogP of 4.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[1-[4-(prop-2-enoylamino)butanoyl]piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166630924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).