5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine

C17H23N5 — CID 128992386

IUPAC5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine
SMILESNc1ccc(NC2CCCN(Cc3ccncc3)CC2)cn1
InChIInChI=1S/C17H23N5/c18-17-4-3-16(12-20-17)21-15-2-1-10-22(11-7-15)13-14-5-8-19-9-6-14/h3-6,8-9,12,15,21H,1-2,7,10-11,13H2,(H2,18,20)
InChIKeyCYJPPMGBSGATPD-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.53
Rot. Bonds4

About 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine

5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine (PubChem CID 128992386) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine.

Molecular Properties

Compound Name5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine
PubChem CID128992386
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine
SMILESNc1ccc(NC2CCCN(Cc3ccncc3)CC2)cn1
InChIInChI=1S/C17H23N5/c18-17-4-3-16(12-20-17)21-15-2-1-10-22(11-7-15)13-14-5-8-19-9-6-14/h3-6,8-9,12,15,21H,1-2,7,10-11,13H2,(H2,18,20)
InChIKeyCYJPPMGBSGATPD-UHFFFAOYSA-N
XLogP2.53
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[1-(cyclopropylmethyl)azepan-4-yl]pyridine-2,5-diamine;hydrochloride
CID 128995369
5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
CID 129343808
5-N-[(4S)-1-[(3-methyltriazol-4-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
CID 129334899
5-N-[(4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
CID 129331643
5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride
CID 129001228
5-N-(1-propylpiperidin-4-yl)pyridine-2,5-diamine
CID 54963421
1-[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-2-pyridin-3-ylethanone
CID 129343074
1-(pyridin-4-ylmethyl)-N-[4-(triazol-1-yl)phenyl]piperidin-4-amine
CID 86786877
N-[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]propanamide
CID 75472607
4-N-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,4-diamine
CID 79724721
1-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-amine
CID 43684534
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine?
The IUPAC name of 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine (CID 128992386) is 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine.
What is the SMILES notation for 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine?
The canonical SMILES for 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine is Nc1ccc(NC2CCCN(Cc3ccncc3)CC2)cn1.
What is the InChIKey of 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine?
The InChIKey is CYJPPMGBSGATPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c18-17-4-3-16(12-20-17)21-15-2-1-10-22(11-7-15)13-14-5-8-19-9-6-14/h3-6,8-9,12,15,21H,1-2,7,10-11,13H2,(H2,18,20).
What are the key properties of 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine?
5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine has a molecular weight of 297.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]pyridine-2,5-diamine is sourced from PubChem (CID 128992386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).