[4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride

C19H27ClN4O2 — CID 128971315

IUPAC[4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
SMILESCCc1oc(C(=O)N2CCCC(Nc3ccc(N)nc3)CC2)cc1C.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-3-16-13(2)11-17(25-16)19(24)23-9-4-5-14(8-10-23)22-15-6-7-18(20)21-12-15;/h6-7,11-12,14,22H,3-5,8-10H2,1-2H3,(H2,20,21);1H
InChIKeyBCAGJZRNAUXYRP-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.66
Rot. Bonds4

About [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride

[4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride (PubChem CID 128971315) has the molecular formula C19H27ClN4O2 and a molecular weight of 378.90 g/mol. Its IUPAC name is [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
PubChem CID128971315
Molecular FormulaC19H27ClN4O2
Molecular Weight378.90 g/mol
Exact Mass378.18
IUPAC Name[4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
SMILESCCc1oc(C(=O)N2CCCC(Nc3ccc(N)nc3)CC2)cc1C.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-3-16-13(2)11-17(25-16)19(24)23-9-4-5-14(8-10-23)22-15-6-7-18(20)21-12-15;/h6-7,11-12,14,22H,3-5,8-10H2,1-2H3,(H2,20,21);1H
InChIKeyBCAGJZRNAUXYRP-UHFFFAOYSA-N
XLogP3.66
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(2-ethyl-1,3-thiazol-5-yl)methanone
CID 129341877
[(3R)-3-aminopyrrolidin-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
CID 119410829
1-[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-pyridin-3-ylethanone
CID 129343074
1-[(4S)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-(1,2-oxazol-3-yl)ethanone
CID 129339841
1-[2-[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129339675
[4-(5-ethyl-4-methylfuran-2-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 71967719
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-ethyl-4-methylfuran-2-yl)methanone
CID 84588429
5-N-(1-propylpiperidin-4-yl)pyridine-2,5-diamine
CID 54963421
5-N-[1-(cyclopropylmethyl)azepan-4-yl]pyridine-2,5-diamine;hydrochloride
CID 128995369
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine
CID 128992386

Frequently Asked Questions

What is the IUPAC name of [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride (CID 128971315) is [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride is CCc1oc(C(=O)N2CCCC(Nc3ccc(N)nc3)CC2)cc1C.Cl.
What is the InChIKey of [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride?
The InChIKey is BCAGJZRNAUXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.ClH/c1-3-16-13(2)11-17(25-16)19(24)23-9-4-5-14(8-10-23)22-15-6-7-18(20)21-12-15;/h6-7,11-12,14,22H,3-5,8-10H2,1-2H3,(H2,20,21);1H.
What are the key properties of [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride?
[4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride is sourced from PubChem (CID 128971315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).