N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine

C27H31N5 — CID 155749772

IUPACN'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine
SMILESCC1=CN=C(NC=CNC(C)c2cccc(NC(=C3CC3)c3ccc(C4CC4)nc3)c2)C1
InChIInChI=1S/C27H31N5/c1-18-14-26(31-16-18)29-13-12-28-19(2)22-4-3-5-24(15-22)32-27(21-8-9-21)23-10-11-25(30-17-23)20-6-7-20/h3-5,10-13,15-17,19-20,28,32H,6-9,14H2,1-2H3,(H,29,31)
InChIKeyUHSCWVWKPMIQLU-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.99
Rot. Bonds8

About N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine

N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine (PubChem CID 155749772) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine
PubChem CID155749772
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC NameN'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine
SMILESCC1=CN=C(NC=CNC(C)c2cccc(NC(=C3CC3)c3ccc(C4CC4)nc3)c2)C1
InChIInChI=1S/C27H31N5/c1-18-14-26(31-16-18)29-13-12-28-19(2)22-4-3-5-24(15-22)32-27(21-8-9-21)23-10-11-25(30-17-23)20-6-7-20/h3-5,10-13,15-17,19-20,28,32H,6-9,14H2,1-2H3,(H,29,31)
InChIKeyUHSCWVWKPMIQLU-UHFFFAOYSA-N
XLogP5.99
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-6-cyclopropylpyridine-3-carboxamide
CID 155750017
2-cyclopropyl-N-[3-[1-[2-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]ethenylamino]ethyl]phenyl]-1,3-thiazole-5-carboxamide
CID 155749866
6-cyclopropyl-N-propan-2-ylpyridine-3-carboxamide
CID 121261417
2-cyclobutyl-N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 103162221
N-[3-[1-[(5-methylpyrimidin-2-yl)amino]ethyl]phenyl]acetamide
CID 63208430
4-amino-5-cyclopropyl-N-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxamide
CID 62077622
N-[1-(3-acetamidophenyl)ethyl]oxolane-2-carboxamide
CID 46580355
1-[3-(1-hydroxyethyl)phenyl]-3-(5-methyl-2-pyridinyl)urea
CID 61346275
N-[3-[1-(methylamino)ethyl]phenyl]cyclobutanecarboxamide
CID 43507810
1-cyclopropyl-1-methyl-3-[3-[1-(propylamino)ethyl]phenyl]urea
CID 61339846
N-[1-(3-acetamidophenyl)ethyl]-2-(4-bromophenoxy)acetamide
CID 46580359
CID 155750297
CID 155750297

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine?
The IUPAC name of N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine (CID 155749772) is N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine.
What is the SMILES notation for N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine?
The canonical SMILES for N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine is CC1=CN=C(NC=CNC(C)c2cccc(NC(=C3CC3)c3ccc(C4CC4)nc3)c2)C1.
What is the InChIKey of N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine?
The InChIKey is UHSCWVWKPMIQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1-18-14-26(31-16-18)29-13-12-28-19(2)22-4-3-5-24(15-22)32-27(21-8-9-21)23-10-11-25(30-17-23)20-6-7-20/h3-5,10-13,15-17,19-20,28,32H,6-9,14H2,1-2H3,(H,29,31).
What are the key properties of N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine?
N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine has a molecular weight of 425.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-[[cyclopropylidene-(6-cyclopropyl-3-pyridinyl)methyl]amino]phenyl]ethyl]-N-(4-methyl-3H-pyrrol-2-yl)ethene-1,2-diamine is sourced from PubChem (CID 155749772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).