1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone

C23H32N6O2 — CID 25138220

IUPAC1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(C)=O)c(NC2CCCC2)n1
InChIInChI=1S/C23H32N6O2/c1-16(30)19-15-24-23(27-22(19)25-17-6-4-5-7-17)26-20-9-8-18(14-21(20)31-3)29-12-10-28(2)11-13-29/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyRLQUSJKLICEKBP-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.54
Rot. Bonds7

About 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone

1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 25138220) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone
PubChem CID25138220
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(C)=O)c(NC2CCCC2)n1
InChIInChI=1S/C23H32N6O2/c1-16(30)19-15-24-23(27-22(19)25-17-6-4-5-7-17)26-20-9-8-18(14-21(20)31-3)29-12-10-28(2)11-13-29/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyRLQUSJKLICEKBP-UHFFFAOYSA-N
XLogP3.54
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone (CID 25138220) is 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(C)=O)c(NC2CCCC2)n1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
The InChIKey is RLQUSJKLICEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-16(30)19-15-24-23(27-22(19)25-17-6-4-5-7-17)26-20-9-8-18(14-21(20)31-3)29-12-10-28(2)11-13-29/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 424.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 25138220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).