N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide

C26H29ClN6O2 — CID 124966871

IUPACN-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
SMILESCN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCNC(=O)c2cccnc2)n1
InChIInChI=1S/C26H29ClN6O2/c1-32(2)26-30-17-21(18-7-5-9-20(27)15-18)24(31-26)22-10-3-4-14-33(22)23(34)11-13-29-25(35)19-8-6-12-28-16-19/h5-9,12,15-17,22H,3-4,10-11,13-14H2,1-2H3,(H,29,35)/t22-/m0/s1
InChIKeyIOSKQAKLPWZBOK-QFIPXVFZSA-N
MW493.01 g/mol
LogP4.13
Rot. Bonds7

About N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide

N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide (PubChem CID 124966871) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
PubChem CID124966871
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC NameN-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
SMILESCN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCNC(=O)c2cccnc2)n1
InChIInChI=1S/C26H29ClN6O2/c1-32(2)26-30-17-21(18-7-5-9-20(27)15-18)24(31-26)22-10-3-4-14-33(22)23(34)11-13-29-25(35)19-8-6-12-28-16-19/h5-9,12,15-17,22H,3-4,10-11,13-14H2,1-2H3,(H,29,35)/t22-/m0/s1
InChIKeyIOSKQAKLPWZBOK-QFIPXVFZSA-N
XLogP4.13
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254
5-[2-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 124948559
3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 110152850
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 92617994
N-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 95272247
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 110266357
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92617774
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
N-[3-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 125014411
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616092

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide (CID 124966871) is N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide is CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCNC(=O)c2cccnc2)n1.
What is the InChIKey of N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide?
The InChIKey is IOSKQAKLPWZBOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-32(2)26-30-17-21(18-7-5-9-20(27)15-18)24(31-26)22-10-3-4-14-33(22)23(34)11-13-29-25(35)19-8-6-12-28-16-19/h5-9,12,15-17,22H,3-4,10-11,13-14H2,1-2H3,(H,29,35)/t22-/m0/s1.
What are the key properties of N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide?
N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 124966871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).