(3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

C26H31N5O4 — CID 57326800

IUPAC(3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H31N5O4/c1-33-21-14-20(15-22(34-2)24(21)35-3)29-26-27-12-11-23(30-26)31-13-7-10-19(17-31)25(32)28-16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,19H,7,10,13,16-17H2,1-3H3,(H,28,32)(H,27,29,30)/t19-/m0/s1
InChIKeyGZASFQJHPYLYRJ-IBGZPJMESA-N
MW477.57 g/mol
LogP3.78
Rot. Bonds9

About (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 57326800) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID57326800
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name(3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H31N5O4/c1-33-21-14-20(15-22(34-2)24(21)35-3)29-26-27-12-11-23(30-26)31-13-7-10-19(17-31)25(32)28-16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,19H,7,10,13,16-17H2,1-3H3,(H,28,32)(H,27,29,30)/t19-/m0/s1
InChIKeyGZASFQJHPYLYRJ-IBGZPJMESA-N
XLogP3.78
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 57326800) is (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is GZASFQJHPYLYRJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N5O4/c1-33-21-14-20(15-22(34-2)24(21)35-3)29-26-27-12-11-23(30-26)31-13-7-10-19(17-31)25(32)28-16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,19H,7,10,13,16-17H2,1-3H3,(H,28,32)(H,27,29,30)/t19-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 57326800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).