N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide

C21H20N6O — CID 123771112

IUPACN-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide
SMILESCc1nccc(Nc2cc(-c3cncc(C(=O)N(C)C4C=CC4)c3)ccn2)n1
InChIInChI=1S/C21H20N6O/c1-14-23-9-7-19(25-14)26-20-11-15(6-8-24-20)16-10-17(13-22-12-16)21(28)27(2)18-4-3-5-18/h3-4,6-13,18H,5H2,1-2H3,(H,23,24,25,26)
InChIKeyZATAVBNUFDRCOK-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.39
Rot. Bonds5

About N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide

N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 123771112) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide
PubChem CID123771112
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide
SMILESCc1nccc(Nc2cc(-c3cncc(C(=O)N(C)C4C=CC4)c3)ccn2)n1
InChIInChI=1S/C21H20N6O/c1-14-23-9-7-19(25-14)26-20-11-15(6-8-24-20)16-10-17(13-22-12-16)21(28)27(2)18-4-3-5-18/h3-4,6-13,18H,5H2,1-2H3,(H,23,24,25,26)
InChIKeyZATAVBNUFDRCOK-UHFFFAOYSA-N
XLogP3.39
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide;ethane
CID 144889148
N-[4-[5-(ethylamino)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
CID 144889387
azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid
CID 144889457
2-methyl-N-[4-(6-methyl-5-phenylmethoxy-3-pyridinyl)-2-pyridinyl]pyrimidin-4-amine
CID 118249219
N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
CID 144889147
N-methyl-N-(1-methylpiperidin-4-yl)-4-(2-methyl-4-pyridinyl)benzamide
CID 119058550
N-[4-[5-(azetidin-1-ylsulfonyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293550
cyclopropyl-[4-[(3S)-3-hydroxypiperidin-1-yl]-6-[[2-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone
CID 172626348
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
N-ethoxy-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
CID 175745710
2-methyl-5-[(2-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653352
(5-methyl-3-pyridinyl)-[2-[2-(pyrazin-2-ylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 110111645

Frequently Asked Questions

What is the IUPAC name of N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide (CID 123771112) is N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide is Cc1nccc(Nc2cc(-c3cncc(C(=O)N(C)C4C=CC4)c3)ccn2)n1.
What is the InChIKey of N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is ZATAVBNUFDRCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14-23-9-7-19(25-14)26-20-11-15(6-8-24-20)16-10-17(13-22-12-16)21(28)27(2)18-4-3-5-18/h3-4,6-13,18H,5H2,1-2H3,(H,23,24,25,26).
What are the key properties of N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide?
N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 123771112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).