4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

C26H36ClN5O2 — CID 44608061

IUPAC4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NC[C@@H]1CCCN1
InChIInChI=1S/C26H36ClN5O2/c1-18-13-23(14-19(2)24(18)25(33)29-17-22-6-3-9-28-22)34-12-4-5-20-7-10-32(11-8-20)26-30-15-21(27)16-31-26/h13-16,20,22,28H,3-12,17H2,1-2H3,(H,29,33)/t22-/m0/s1
InChIKeyXWNRGQLMAAYEOF-QFIPXVFZSA-N
MW486.06 g/mol
LogP4.30
Rot. Bonds9

About 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (PubChem CID 44608061) has the molecular formula C26H36ClN5O2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
PubChem CID44608061
Molecular FormulaC26H36ClN5O2
Molecular Weight486.06 g/mol
Exact Mass485.26
IUPAC Name4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NC[C@@H]1CCCN1
InChIInChI=1S/C26H36ClN5O2/c1-18-13-23(14-19(2)24(18)25(33)29-17-22-6-3-9-28-22)34-12-4-5-20-7-10-32(11-8-20)26-30-15-21(27)16-31-26/h13-16,20,22,28H,3-12,17H2,1-2H3,(H,29,33)/t22-/m0/s1
InChIKeyXWNRGQLMAAYEOF-QFIPXVFZSA-N
XLogP4.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (CID 44608061) is 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NC[C@@H]1CCCN1.
What is the InChIKey of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is XWNRGQLMAAYEOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36ClN5O2/c1-18-13-23(14-19(2)24(18)25(33)29-17-22-6-3-9-28-22)34-12-4-5-20-7-10-32(11-8-20)26-30-15-21(27)16-31-26/h13-16,20,22,28H,3-12,17H2,1-2H3,(H,29,33)/t22-/m0/s1.
What are the key properties of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 486.06 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 44608061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).