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

C34H37ClN8O3 — CID 67066996

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

2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 67066996) has the molecular formula C34H37ClN8O3 and a molecular weight of 641.18 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 67066996
• Molecular Formula: C34H37ClN8O3
• Molecular Weight: 641.18 g/mol
• Exact Mass: 640.27
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CC(=O)Nc1ccc(NC2(C)CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)CC2)cc1
• InChI: InChI=1S/C34H37ClN8O3/c1-5-30(44)38-22-10-12-23(13-11-22)42-34(2)16-18-43(19-17-34)24-14-15-28(29(20-24)46-4)40-33-37-21-26(35)31(41-33)39-27-9-7-6-8-25(27)32(45)36-3/h5-15,20-21,42H,1,16-19H2,2-4H3,(H,36,45)(H,38,44)(H2,37,39,40,41)
• InChIKey: NVNIYSHNHLECJB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 132.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.18
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 67066996) is 2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

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

The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)Nc1ccc(NC2(C)CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)CC2)cc1.

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

The InChIKey is NVNIYSHNHLECJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN8O3/c1-5-30(44)38-22-10-12-23(13-11-22)42-34(2)16-18-43(19-17-34)24-14-15-28(29(20-24)46-4)40-33-37-21-26(35)31(41-33)39-27-9-7-6-8-25(27)32(45)36-3/h5-15,20-21,42H,1,16-19H2,2-4H3,(H,36,45)(H,38,44)(H2,37,39,40,41).

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

2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 641.18 g/mol, XLogP of 6.58, 11 rotatable bonds, 5 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-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 67066996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).