2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile

C28H33ClN8O — CID 127049147

IUPAC2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1
InChIInChI=1S/C28H33ClN8O/c1-35-13-15-37(16-14-35)21-9-11-36(12-10-21)22-7-8-25(26(17-22)38-2)33-28-31-19-23(29)27(34-28)32-24-6-4-3-5-20(24)18-30/h3-8,17,19,21H,9-16H2,1-2H3,(H2,31,32,33,34)
InChIKeyWDRXGELIQZMTRU-UHFFFAOYSA-N
MW533.08 g/mol
LogP4.71
Rot. Bonds7

About 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile

2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 127049147) has the molecular formula C28H33ClN8O and a molecular weight of 533.08 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID127049147
Molecular FormulaC28H33ClN8O
Molecular Weight533.08 g/mol
Exact Mass532.25
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1
InChIInChI=1S/C28H33ClN8O/c1-35-13-15-37(16-14-35)21-9-11-36(12-10-21)22-7-8-25(26(17-22)38-2)33-28-31-19-23(29)27(34-28)32-24-6-4-3-5-20(24)18-30/h3-8,17,19,21H,9-16H2,1-2H3,(H2,31,32,33,34)
InChIKeyWDRXGELIQZMTRU-UHFFFAOYSA-N
XLogP4.71
TPSA92.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.08
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile (CID 127049147) is 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is WDRXGELIQZMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O/c1-35-13-15-37(16-14-35)21-9-11-36(12-10-21)22-7-8-25(26(17-22)38-2)33-28-31-19-23(29)27(34-28)32-24-6-4-3-5-20(24)18-30/h3-8,17,19,21H,9-16H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile?
2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 533.08 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 127049147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).