1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

C₂₉H₃₂ClN₉O₂ — CID 155517980

About 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155517980) has the molecular formula C₂₉H₃₂ClN₉O₂ and a molecular weight of 574.09 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 155517980
• Molecular Formula: C₂₉H₃₂ClN₉O₂
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.24
• IUPAC Name: 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C)CC3)cc2)n1
• InChI: InChI=1S/C29H32ClN9O2/c1-38-12-14-39(15-13-38)23-8-5-21(6-9-23)34-27-24(30)19-32-28(37-27)36-25-10-7-22(16-26(25)41-2)35-29(40)33-18-20-4-3-11-31-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H2,33,35,40)(H2,32,34,36,37)
• InChIKey: QKFJXRNRLMMGRA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 119.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155517980) is 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C)CC3)cc2)n1.

What is the InChIKey of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is QKFJXRNRLMMGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O2/c1-38-12-14-39(15-13-38)23-8-5-21(6-9-23)34-27-24(30)19-32-28(37-27)36-25-10-7-22(16-26(25)41-2)35-29(40)33-18-20-4-3-11-31-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H2,33,35,40)(H2,32,34,36,37).

What are the key properties of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 574.09 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155517980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155517980 — identifiers, structure, computed properties (public domain)

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