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

C32H40ClN9O3 — CID 129282027

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

2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 129282027) has the molecular formula C32H40ClN9O3 and a molecular weight of 634.19 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 129282027
• Molecular Formula: C32H40ClN9O3
• Molecular Weight: 634.19 g/mol
• Exact Mass: 633.29
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H40ClN9O3/c1-5-29(43)36-25-18-26(28(45-4)19-27(25)42-16-14-41(15-17-42)21-10-12-40(3)13-11-21)38-32-35-20-23(33)30(39-32)37-24-9-7-6-8-22(24)31(44)34-2/h5-9,18-21H,1,10-17H2,2-4H3,(H,34,44)(H,36,43)(H2,35,37,38,39)
• InChIKey: YEJZNMCLNJNFMM-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 126.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.19
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 129282027) is 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

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

The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1.

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

The InChIKey is YEJZNMCLNJNFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN9O3/c1-5-29(43)36-25-18-26(28(45-4)19-27(25)42-16-14-41(15-17-42)21-10-12-40(3)13-11-21)38-32-35-20-23(33)30(39-32)37-24-9-7-6-8-22(24)31(44)34-2/h5-9,18-21H,1,10-17H2,2-4H3,(H,34,44)(H,36,43)(H2,35,37,38,39).

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

2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 634.19 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 129282027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).