1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C21H25ClN6O2 — CID 60506834

IUPAC1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)CC1
InChIInChI=1S/C21H25ClN6O2/c22-17-14-25-21(28-8-1-2-9-28)26-18(17)20(30)27-10-5-16(6-11-27)19(29)24-13-15-4-3-7-23-12-15/h3-4,7,12,14,16H,1-2,5-6,8-11,13H2,(H,24,29)
InChIKeyWOWARTJSVQOJDS-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.29
Rot. Bonds5

About 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 60506834) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID60506834
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)CC1
InChIInChI=1S/C21H25ClN6O2/c22-17-14-25-21(28-8-1-2-9-28)26-18(17)20(30)27-10-5-16(6-11-27)19(29)24-13-15-4-3-7-23-12-15/h3-4,7,12,14,16H,1-2,5-6,8-11,13H2,(H,24,29)
InChIKeyWOWARTJSVQOJDS-UHFFFAOYSA-N
XLogP2.29
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-piperidin-1-ylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 53146183
1-(4-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3590836
N-(pyridin-3-ylmethyl)-1-(2,3,5-trichloro-6-hydroxybenzoyl)piperidine-4-carboxamide
CID 112821228
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492
1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
1-(2-chloro-4-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453933
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
1-(1-benzothiophene-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55601176

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 60506834) is 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cccnc1)C1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)CC1.
What is the InChIKey of 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is WOWARTJSVQOJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c22-17-14-25-21(28-8-1-2-9-28)26-18(17)20(30)27-10-5-16(6-11-27)19(29)24-13-15-4-3-7-23-12-15/h3-4,7,12,14,16H,1-2,5-6,8-11,13H2,(H,24,29).
What are the key properties of 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 60506834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).