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

C22H30N6O — CID 25138221

IUPAC1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCC1
InChIInChI=1S/C22H30N6O/c1-16(29)20-15-23-22(26-21(20)24-17-5-3-4-6-17)25-18-7-9-19(10-8-18)28-13-11-27(2)12-14-28/h7-10,15,17H,3-6,11-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyJXEFOTNVTVZSOF-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.53
Rot. Bonds6

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

1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 25138221) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone
PubChem CID25138221
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCC1
InChIInChI=1S/C22H30N6O/c1-16(29)20-15-23-22(26-21(20)24-17-5-3-4-6-17)25-18-7-9-19(10-8-18)28-13-11-27(2)12-14-28/h7-10,15,17H,3-6,11-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyJXEFOTNVTVZSOF-UHFFFAOYSA-N
XLogP3.53
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 16108902
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CID 5330225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone (CID 25138221) is 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCC1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
The InChIKey is JXEFOTNVTVZSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-16(29)20-15-23-22(26-21(20)24-17-5-3-4-6-17)25-18-7-9-19(10-8-18)28-13-11-27(2)12-14-28/h7-10,15,17H,3-6,11-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone?
1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 25138221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).