[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

C23H26N6O2 — CID 11975203

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIInChI=1S/C23H26N6O2/c1-28-11-13-29(14-12-28)17-9-7-16(8-10-17)26-23-25-15-19(22(24)27-23)21(30)18-5-3-4-6-20(18)31-2/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27)
InChIKeyCBUPUJHKQHRYSF-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.79
Rot. Bonds6

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (PubChem CID 11975203) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
PubChem CID11975203
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIInChI=1S/C23H26N6O2/c1-28-11-13-29(14-12-28)17-9-7-16(8-10-17)26-23-25-15-19(22(24)27-23)21(30)18-5-3-4-6-20(18)31-2/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27)
InChIKeyCBUPUJHKQHRYSF-UHFFFAOYSA-N
XLogP2.79
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (CID 11975203) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The InChIKey is CBUPUJHKQHRYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-28-11-13-29(14-12-28)17-9-7-16(8-10-17)26-23-25-15-19(22(24)27-23)21(30)18-5-3-4-6-20(18)31-2/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone has a molecular weight of 418.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 11975203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).