2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide

C29H41N7O2 — CID 129124749

IUPAC2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)NC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H41N7O2/c1-21-18-35(28-31-16-25(17-32-28)27(37)33-26-8-9-26)19-22(2)36(21)29(38)30-13-10-23-11-14-34(15-12-23)20-24-6-4-3-5-7-24/h3-7,16-17,21-23,26H,8-15,18-20H2,1-2H3,(H,30,38)(H,33,37)/t21-,22+
InChIKeyWQUOADCQKNSJAM-SZPZYZBQSA-N
MW519.69 g/mol
LogP3.28
Rot. Bonds8

About 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide

2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide (PubChem CID 129124749) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide
PubChem CID129124749
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)NC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H41N7O2/c1-21-18-35(28-31-16-25(17-32-28)27(37)33-26-8-9-26)19-22(2)36(21)29(38)30-13-10-23-11-14-34(15-12-23)20-24-6-4-3-5-7-24/h3-7,16-17,21-23,26H,8-15,18-20H2,1-2H3,(H,30,38)(H,33,37)/t21-,22+
InChIKeyWQUOADCQKNSJAM-SZPZYZBQSA-N
XLogP3.28
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide (CID 129124749) is 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide is C[C@@H]1CN(c2ncc(C(=O)NC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide?
The InChIKey is WQUOADCQKNSJAM-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-21-18-35(28-31-16-25(17-32-28)27(37)33-26-8-9-26)19-22(2)36(21)29(38)30-13-10-23-11-14-34(15-12-23)20-24-6-4-3-5-7-24/h3-7,16-17,21-23,26H,8-15,18-20H2,1-2H3,(H,30,38)(H,33,37)/t21-,22+.
What are the key properties of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide?
2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide is sourced from PubChem (CID 129124749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).