2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

C29H32Cl2N10O2 — CID 24815482

About 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (PubChem CID 24815482) has the molecular formula C29H32Cl2N10O2 and a molecular weight of 623.55 g/mol. Its IUPAC name is 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 24815482
• Molecular Formula: C29H32Cl2N10O2
• Molecular Weight: 623.55 g/mol
• Exact Mass: 622.21
• IUPAC Name: 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• SMILES: CCNC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3cc(CN4CCN(C)CC4)ccn3)ncn2)c1Cl
• InChI: InChI=1S/C29H32Cl2N10O2/c1-4-33-29(42)19-12-22(43-3)26(31)27(25(19)30)39-28-20(14-32-16-37-28)21-13-24(36-17-35-21)38-23-11-18(5-6-34-23)15-41-9-7-40(2)8-10-41/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,33,42)(H,32,37,39)(H,34,35,36,38)
• InChIKey: KSNIERJLJHXJRM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 133.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (CID 24815482) is 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is CCNC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3cc(CN4CCN(C)CC4)ccn3)ncn2)c1Cl.

What is the InChIKey of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The InChIKey is KSNIERJLJHXJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N10O2/c1-4-33-29(42)19-12-22(43-3)26(31)27(25(19)30)39-28-20(14-32-16-37-28)21-13-24(36-17-35-21)38-23-11-18(5-6-34-23)15-41-9-7-40(2)8-10-41/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,33,42)(H,32,37,39)(H,34,35,36,38).

What are the key properties of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 623.55 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 24815482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).