[5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone

C21H27ClN4O — CID 87680650

IUPAC[5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone
SMILESCCCC1CCCCCN1C(=O)c1cncc(N(Cl)c2ccc(C)nc2)c1
InChIInChI=1S/C21H27ClN4O/c1-3-7-18-8-5-4-6-11-25(18)21(27)17-12-20(14-23-13-17)26(22)19-10-9-16(2)24-15-19/h9-10,12-15,18H,3-8,11H2,1-2H3
InChIKeyKFECJSZWKQTAJT-UHFFFAOYSA-N
MW386.93 g/mol
LogP5.26
Rot. Bonds5

About [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone

[5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone (PubChem CID 87680650) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone
PubChem CID87680650
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name[5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone
SMILESCCCC1CCCCCN1C(=O)c1cncc(N(Cl)c2ccc(C)nc2)c1
InChIInChI=1S/C21H27ClN4O/c1-3-7-18-8-5-4-6-11-25(18)21(27)17-12-20(14-23-13-17)26(22)19-10-9-16(2)24-15-19/h9-10,12-15,18H,3-8,11H2,1-2H3
InChIKeyKFECJSZWKQTAJT-UHFFFAOYSA-N
XLogP5.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-[(2S)-2-propylpiperidin-1-yl]methanone
CID 23725813
[5-(dipropylamino)-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109240509
2-[1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]acetic acid
CID 54899855
[6-(methylamino)-3-pyridinyl]-(2-propylpiperidin-1-yl)methanone
CID 83061594
azepan-1-yl-[5-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]methanone
CID 109107415
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 62468426
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
[5-(cyclohexylamino)-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109226885
[5-(N-ethylanilino)-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109240527
(5-amino-2-methyl-3-pyridinyl)-(2-propylpiperidin-1-yl)methanone
CID 83053618
(3-chloro-4-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83055938
[4-(6-methyl-3-pyridinyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 121495554

Frequently Asked Questions

What is the IUPAC name of [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone?
The IUPAC name of [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone (CID 87680650) is [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone.
What is the SMILES notation for [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone?
The canonical SMILES for [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone is CCCC1CCCCCN1C(=O)c1cncc(N(Cl)c2ccc(C)nc2)c1.
What is the InChIKey of [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone?
The InChIKey is KFECJSZWKQTAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-3-7-18-8-5-4-6-11-25(18)21(27)17-12-20(14-23-13-17)26(22)19-10-9-16(2)24-15-19/h9-10,12-15,18H,3-8,11H2,1-2H3.
What are the key properties of [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone?
[5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone has a molecular weight of 386.93 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[chloro-(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(2-propylazepan-1-yl)methanone is sourced from PubChem (CID 87680650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).