[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone

C30H29N5O3 — CID 122190872

IUPAC[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C)c5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C30H29N5O3/c1-21-4-3-5-24(18-21)30(37)35-16-14-34(15-17-35)29(36)23-8-6-22(7-9-23)27-19-28(32-20-31-27)33-25-10-12-26(38-2)13-11-25/h3-13,18-20H,14-17H2,1-2H3,(H,31,32,33)
InChIKeySHQILYVACVNSGV-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.80
Rot. Bonds6

About [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone

[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone (PubChem CID 122190872) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
PubChem CID122190872
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C)c5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C30H29N5O3/c1-21-4-3-5-24(18-21)30(37)35-16-14-34(15-17-35)29(36)23-8-6-22(7-9-23)27-19-28(32-20-31-27)33-25-10-12-26(38-2)13-11-25/h3-13,18-20H,14-17H2,1-2H3,(H,31,32,33)
InChIKeySHQILYVACVNSGV-UHFFFAOYSA-N
XLogP4.80
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone (CID 122190872) is [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone is COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C)c5)CC4)cc3)ncn2)cc1.
What is the InChIKey of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is SHQILYVACVNSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-21-4-3-5-24(18-21)30(37)35-16-14-34(15-17-35)29(36)23-8-6-22(7-9-23)27-19-28(32-20-31-27)33-25-10-12-26(38-2)13-11-25/h3-13,18-20H,14-17H2,1-2H3,(H,31,32,33).
What are the key properties of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone?
[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 507.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122190872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).