(4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone

C27H32N6O — CID 134795876

IUPAC(4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccc(Nc2ccnc(N3CCCC3C(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H32N6O/c1-21-9-11-23(12-10-21)29-25-13-14-28-27(30-25)33-15-5-8-24(33)26(34)32-18-16-31(17-19-32)20-22-6-3-2-4-7-22/h2-4,6-7,9-14,24H,5,8,15-20H2,1H3,(H,28,29,30)
InChIKeySWHFLEGSJPOWNG-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.84
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone (PubChem CID 134795876) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
PubChem CID134795876
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccc(Nc2ccnc(N3CCCC3C(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H32N6O/c1-21-9-11-23(12-10-21)29-25-13-14-28-27(30-25)33-15-5-8-24(33)26(34)32-18-16-31(17-19-32)20-22-6-3-2-4-7-22/h2-4,6-7,9-14,24H,5,8,15-20H2,1H3,(H,28,29,30)
InChIKeySWHFLEGSJPOWNG-UHFFFAOYSA-N
XLogP3.84
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
CID 134797340
2-(4-benzylpiperazine-1-carbonyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 143048908
[(2S)-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 134799523
1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 134802244
[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134799885
2-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112896348
2-(4-benzylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109309427
2-(4-benzylpiperazin-1-yl)-N-cyclopentylpyrimidin-4-amine
CID 112884158
(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109309443
2,2,2-trifluoro-1-[2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110398752
5-(4-benzylpiperazine-1-carbonyl)-1-methylpyrrolidin-2-one
CID 110687274
[4-(2-phenylethyl)piperazin-1-yl]-(1-phenylpyrrolidin-2-yl)methanone
CID 15158262

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone (CID 134795876) is (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone is Cc1ccc(Nc2ccnc(N3CCCC3C(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The InChIKey is SWHFLEGSJPOWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-21-9-11-23(12-10-21)29-25-13-14-28-27(30-25)33-15-5-8-24(33)26(34)32-18-16-31(17-19-32)20-22-6-3-2-4-7-22/h2-4,6-7,9-14,24H,5,8,15-20H2,1H3,(H,28,29,30).
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone has a molecular weight of 456.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 134795876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).