[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone

C32H32ClN5O2 — CID 118722089

IUPAC[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)ncn2)cc1
InChIInChI=1S/C32H32ClN5O2/c1-32(2,3)24-12-14-25(15-13-24)36-29-20-28(34-21-35-29)22-8-10-23(11-9-22)30(39)37-16-18-38(19-17-37)31(40)26-6-4-5-7-27(26)33/h4-15,20-21H,16-19H2,1-3H3,(H,34,35,36)
InChIKeyDCMSUHDGTQQHDE-UHFFFAOYSA-N
MW554.09 g/mol
LogP6.44
Rot. Bonds5

About [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone

[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone (PubChem CID 118722089) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
PubChem CID118722089
Molecular FormulaC32H32ClN5O2
Molecular Weight554.09 g/mol
Exact Mass553.22
IUPAC Name[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)ncn2)cc1
InChIInChI=1S/C32H32ClN5O2/c1-32(2,3)24-12-14-25(15-13-24)36-29-20-28(34-21-35-29)22-8-10-23(11-9-22)30(39)37-16-18-38(19-17-37)31(40)26-6-4-5-7-27(26)33/h4-15,20-21H,16-19H2,1-3H3,(H,34,35,36)
InChIKeyDCMSUHDGTQQHDE-UHFFFAOYSA-N
XLogP6.44
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345787
(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone
CID 117082688
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46550522
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
4-(6-anilinopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 3235401

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone (CID 118722089) is [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone is CC(C)(C)c1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)ncn2)cc1.
What is the InChIKey of [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is DCMSUHDGTQQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c1-32(2,3)24-12-14-25(15-13-24)36-29-20-28(34-21-35-29)22-8-10-23(11-9-22)30(39)37-16-18-38(19-17-37)31(40)26-6-4-5-7-27(26)33/h4-15,20-21H,16-19H2,1-3H3,(H,34,35,36).
What are the key properties of [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 554.09 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118722089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).