N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide

C30H37ClN8O3 — CID 129281598

About N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide

N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide (PubChem CID 129281598) has the molecular formula C30H37ClN8O3 and a molecular weight of 593.13 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 129281598
• Molecular Formula: C30H37ClN8O3
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.27
• IUPAC Name: N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C(C)(C)C)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C30H37ClN8O3/c1-7-26(40)33-22-16-23(25(42-6)17-24(22)39-14-12-38(5)13-15-39)36-29-32-18-19(31)27(37-29)34-20-10-8-9-11-21(20)35-28(41)30(2,3)4/h7-11,16-18H,1,12-15H2,2-6H3,(H,33,40)(H,35,41)(H2,32,34,36,37)
• InChIKey: XVCKMVUKTJFLBC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
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 N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide (CID 129281598) is N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C(C)(C)C)n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide?

The InChIKey is XVCKMVUKTJFLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN8O3/c1-7-26(40)33-22-16-23(25(42-6)17-24(22)39-14-12-38(5)13-15-39)36-29-32-18-19(31)27(37-29)34-20-10-8-9-11-21(20)35-28(41)30(2,3)4/h7-11,16-18H,1,12-15H2,2-6H3,(H,33,40)(H,35,41)(H2,32,34,36,37).

What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide?

N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 593.13 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 129281598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).