1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile

C27H30ClN7O2 — CID 86290263

About 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile

1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 86290263) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 86290263
• Molecular Formula: C27H30ClN7O2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile
• SMILES: COc1cnc(Nc2ccc(N3CCN(CCO)CC3)c(Cl)c2)nc1Nc1cccc(C2(C#N)CC2)c1
• InChI: InChI=1S/C27H30ClN7O2/c1-37-24-17-30-26(33-25(24)31-20-4-2-3-19(15-20)27(18-29)7-8-27)32-21-5-6-23(22(28)16-21)35-11-9-34(10-12-35)13-14-36/h2-6,15-17,36H,7-14H2,1H3,(H2,30,31,32,33)
• InChIKey: KQCRDERPLZKQQF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 109.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
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-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile (CID 86290263) is 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile is COc1cnc(Nc2ccc(N3CCN(CCO)CC3)c(Cl)c2)nc1Nc1cccc(C2(C#N)CC2)c1.

What is the InChIKey of 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is KQCRDERPLZKQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-37-24-17-30-26(33-25(24)31-20-4-2-3-19(15-20)27(18-29)7-8-27)32-21-5-6-23(22(28)16-21)35-11-9-34(10-12-35)13-14-36/h2-6,15-17,36H,7-14H2,1H3,(H2,30,31,32,33).

What are the key properties of 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile?

1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 520.04 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 86290263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).