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

C42H54N8 — CID 142333810

IUPAC4-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
SMILESC1=NC=C(CN2CCCC2)CC1.[H]/N=C(\C(=C)Nc1cnccc1N(C)C(=C)C1CC1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C
InChIInChI=1S/C32H38N6.C10H16N2/c1-22-8-9-27(28-16-25(18-35-19-28)21-38-14-6-5-7-15-38)17-29(22)32(33)23(2)36-30-20-34-13-12-31(30)37(4)24(3)26-10-11-26;1-2-7-12(6-1)9-10-4-3-5-11-8-10/h8-9,12-13,16-20,26,33,36H,2-3,5-7,10-11,14-15,21H2,1,4H3;5,8H,1-4,6-7,9H2/b33-32+;
InChIKeyOTIBIDSPSPDJOY-BQTTXISVSA-N
MW670.95 g/mol
LogP8.62
Rot. Bonds12

About 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

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 (PubChem CID 142333810) has the molecular formula C42H54N8 and a molecular weight of 670.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID142333810
Molecular FormulaC42H54N8
Molecular Weight670.95 g/mol
Exact Mass670.45
IUPAC Name4-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
SMILESC1=NC=C(CN2CCCC2)CC1.[H]/N=C(\C(=C)Nc1cnccc1N(C)C(=C)C1CC1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C
InChIInChI=1S/C32H38N6.C10H16N2/c1-22-8-9-27(28-16-25(18-35-19-28)21-38-14-6-5-7-15-38)17-29(22)32(33)23(2)36-30-20-34-13-12-31(30)37(4)24(3)26-10-11-26;1-2-7-12(6-1)9-10-4-3-5-11-8-10/h8-9,12-13,16-20,26,33,36H,2-3,5-7,10-11,14-15,21H2,1,4H3;5,8H,1-4,6-7,9H2/b33-32+;
InChIKeyOTIBIDSPSPDJOY-BQTTXISVSA-N
XLogP8.62
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine
CID 144929350
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
2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(4-fluoro-3-pyridinyl)-2-iminoacetamide
CID 166774270
(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
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-[4-(cyclopropanecarbonylamino)-3-pyridinyl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458581
(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
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
2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide
CID 123585940
N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118383850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=NC=C(CN2CCCC2)CC1.[H]/N=C(\C(=C)Nc1cnccc1N(C)C(=C)C1CC1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C.
What is the InChIKey of 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?
The InChIKey is OTIBIDSPSPDJOY-BQTTXISVSA-N. The full InChI is InChI=1S/C32H38N6.C10H16N2/c1-22-8-9-27(28-16-25(18-35-19-28)21-38-14-6-5-7-15-38)17-29(22)32(33)23(2)36-30-20-34-13-12-31(30)37(4)24(3)26-10-11-26;1-2-7-12(6-1)9-10-4-3-5-11-8-10/h8-9,12-13,16-20,26,33,36H,2-3,5-7,10-11,14-15,21H2,1,4H3;5,8H,1-4,6-7,9H2/b33-32+;.
What are the key properties of 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?
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 has a molecular weight of 670.95 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142333810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).