N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide

C27H31N7O2 — CID 166774366

IUPACN-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide
SMILESC=C(C(=O)Nc1ccc(NCCN(C)C)nc1)c1cc(-c2cncc(NC(=O)C3CC3)c2)ccc1N
InChIInChI=1S/C27H31N7O2/c1-17(26(35)32-21-7-9-25(31-16-21)30-10-11-34(2)3)23-13-19(6-8-24(23)28)20-12-22(15-29-14-20)33-27(36)18-4-5-18/h6-9,12-16,18H,1,4-5,10-11,28H2,2-3H3,(H,30,31)(H,32,35)(H,33,36)
InChIKeyYIZAUWWTCWGJJV-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.70
Rot. Bonds10

About N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide

N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 166774366) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide
PubChem CID166774366
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide
SMILESC=C(C(=O)Nc1ccc(NCCN(C)C)nc1)c1cc(-c2cncc(NC(=O)C3CC3)c2)ccc1N
InChIInChI=1S/C27H31N7O2/c1-17(26(35)32-21-7-9-25(31-16-21)30-10-11-34(2)3)23-13-19(6-8-24(23)28)20-12-22(15-29-14-20)33-27(36)18-4-5-18/h6-9,12-16,18H,1,4-5,10-11,28H2,2-3H3,(H,30,31)(H,32,35)(H,33,36)
InChIKeyYIZAUWWTCWGJJV-UHFFFAOYSA-N
XLogP3.70
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]cyclobutanecarboxamide
CID 113010772
2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-N-(5-methyl-3-pyridinyl)prop-2-enamide
CID 123903309
5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 158182429
N-[6-(propylamino)-3-pyridinyl]cyclopropanecarboxamide
CID 113009028
2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine
CID 142333246
5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide
CID 166774319
N-[6-(2-methoxyethylamino)-3-pyridinyl]cyclopropanecarboxamide
CID 113010317
N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide
CID 166774304
5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-[methyl(propyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 144555432
ethyl N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]carbamate
CID 113010767
5-N-[1-[5-[5-[1-(dimethylamino)ethenylamino]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]-2-N-propylpyridine-2,5-diamine;ethane
CID 142333474
2-bromo-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]benzamide
CID 113010719

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide (CID 166774366) is N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide is C=C(C(=O)Nc1ccc(NCCN(C)C)nc1)c1cc(-c2cncc(NC(=O)C3CC3)c2)ccc1N.
What is the InChIKey of N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is YIZAUWWTCWGJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-17(26(35)32-21-7-9-25(31-16-21)30-10-11-34(2)3)23-13-19(6-8-24(23)28)20-12-22(15-29-14-20)33-27(36)18-4-5-18/h6-9,12-16,18H,1,4-5,10-11,28H2,2-3H3,(H,30,31)(H,32,35)(H,33,36).
What are the key properties of N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide?
N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 166774366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).