N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine

C28H33N5 — CID 144929350

IUPACN-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine
SMILES[H]/N=C(\C(=C)Nc1ccc(C)nc1)c1cc(-c2cncc(CN3CCCCCC3)c2)ccc1C
InChIInChI=1S/C28H33N5/c1-20-8-10-24(15-27(20)28(29)22(3)32-26-11-9-21(2)31-18-26)25-14-23(16-30-17-25)19-33-12-6-4-5-7-13-33/h8-11,14-18,29,32H,3-7,12-13,19H2,1-2H3/b29-28+
InChIKeyDWLJVQRBNCFQBF-ZQHSETAFSA-N
MW439.61 g/mol
LogP6.13
Rot. Bonds7

About N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine

N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine (PubChem CID 144929350) has the molecular formula C28H33N5 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine
PubChem CID144929350
Molecular FormulaC28H33N5
Molecular Weight439.61 g/mol
Exact Mass439.27
IUPAC NameN-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine
SMILES[H]/N=C(\C(=C)Nc1ccc(C)nc1)c1cc(-c2cncc(CN3CCCCCC3)c2)ccc1C
InChIInChI=1S/C28H33N5/c1-20-8-10-24(15-27(20)28(29)22(3)32-26-11-9-21(2)31-18-26)25-14-23(16-30-17-25)19-33-12-6-4-5-7-13-33/h8-11,14-18,29,32H,3-7,12-13,19H2,1-2H3/b29-28+
InChIKeyDWLJVQRBNCFQBF-ZQHSETAFSA-N
XLogP6.13
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]-6-(1-pyrrolidin-1-ylethenyl)pyridin-3-amine
CID 142333605
6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
CID 142333169
N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine
CID 142333500
4-N-(1-cyclopropylethenyl)-3-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]-4-N-methylpyridine-3,4-diamine;5-(pyrrolidin-1-ylmethyl)-3,4-dihydropyridine
CID 142333810
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)-1H-indazole-3-carboxamide;formaldehyde;2-methylpropane
CID 144555496
N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline
CID 144928891
N-[3-imino-3-(2-methyl-5-pyridin-3-ylphenyl)prop-1-en-2-yl]-2-(trifluoromethyl)pyrimidin-5-amine
CID 144929207
2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide
CID 123585940
N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide
CID 166774304
N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine
CID 142333171
(2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine
CID 142333913
(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine
CID 142333894

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine?
The IUPAC name of N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine (CID 144929350) is N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine.
What is the SMILES notation for N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine?
The canonical SMILES for N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine is [H]/N=C(\C(=C)Nc1ccc(C)nc1)c1cc(-c2cncc(CN3CCCCCC3)c2)ccc1C.
What is the InChIKey of N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine?
The InChIKey is DWLJVQRBNCFQBF-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H33N5/c1-20-8-10-24(15-27(20)28(29)22(3)32-26-11-9-21(2)31-18-26)25-14-23(16-30-17-25)19-33-12-6-4-5-7-13-33/h8-11,14-18,29,32H,3-7,12-13,19H2,1-2H3/b29-28+.
What are the key properties of N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine?
N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine has a molecular weight of 439.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine is sourced from PubChem (CID 144929350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).