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

C28H33N5O — CID 134797340

IUPAC(4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccc(Nc2ccnc(N3CCCC3C(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H33N5O/c1-21-9-11-24(12-10-21)30-26-13-16-29-28(31-26)33-17-5-8-25(33)27(34)32-18-14-23(15-19-32)20-22-6-3-2-4-7-22/h2-4,6-7,9-13,16,23,25H,5,8,14-15,17-20H2,1H3,(H,29,30,31)
InChIKeyXPEYOFMIRXKEHX-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.98
Rot. Bonds6

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

(4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone (PubChem CID 134797340) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
PubChem CID134797340
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name(4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccc(Nc2ccnc(N3CCCC3C(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H33N5O/c1-21-9-11-24(12-10-21)30-26-13-16-29-28(31-26)33-17-5-8-25(33)27(34)32-18-14-23(15-19-32)20-22-6-3-2-4-7-22/h2-4,6-7,9-13,16,23,25H,5,8,14-15,17-20H2,1H3,(H,29,30,31)
InChIKeyXPEYOFMIRXKEHX-UHFFFAOYSA-N
XLogP4.98
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
CID 134795876
[(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
3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide
CID 134085056
2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109264116
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
CID 134800003
N-(2-methoxyethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carboxamide
CID 134801627
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
(4-benzylpiperidin-1-yl)-[5-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109179716
2-(4-benzylpiperidin-1-yl)-N-(2,6-difluorophenyl)pyrimidin-4-amine
CID 112900822

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone (CID 134797340) is (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone is Cc1ccc(Nc2ccnc(N3CCCC3C(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The InChIKey is XPEYOFMIRXKEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-21-9-11-24(12-10-21)30-26-13-16-29-28(31-26)33-17-5-8-25(33)27(34)32-18-14-23(15-19-32)20-22-6-3-2-4-7-22/h2-4,6-7,9-13,16,23,25H,5,8,14-15,17-20H2,1H3,(H,29,30,31).
What are the key properties of (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone has a molecular weight of 455.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 134797340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).