(E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one

C20H21N7O — CID 132765526

IUPAC(E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one
SMILESCc1nc(Nc2ncccc2C)cc(C2CCN2C(=O)/C=C/c2cnc[nH]2)n1
InChIInChI=1S/C20H21N7O/c1-13-4-3-8-22-20(13)26-18-10-16(24-14(2)25-18)17-7-9-27(17)19(28)6-5-15-11-21-12-23-15/h3-6,8,10-12,17H,7,9H2,1-2H3,(H,21,23)(H,22,24,25,26)/b6-5+
InChIKeyLLRNVOGFYPUJEI-AATRIKPKSA-N
MW375.44 g/mol
LogP2.94
Rot. Bonds5

About (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one

(E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 132765526) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID132765526
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name(E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one
SMILESCc1nc(Nc2ncccc2C)cc(C2CCN2C(=O)/C=C/c2cnc[nH]2)n1
InChIInChI=1S/C20H21N7O/c1-13-4-3-8-22-20(13)26-18-10-16(24-14(2)25-18)17-7-9-27(17)19(28)6-5-15-11-21-12-23-15/h3-6,8,10-12,17H,7,9H2,1-2H3,(H,21,23)(H,22,24,25,26)/b6-5+
InChIKeyLLRNVOGFYPUJEI-AATRIKPKSA-N
XLogP2.94
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 171147376
(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 132770956
2-methyl-N-(3-methyl-2-pyridinyl)-6-[1-(2-methylpyrimidin-4-yl)azetidin-2-yl]pyrimidin-4-amine
CID 110270296
1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 171147390
(E)-3-(1H-imidazol-5-yl)-1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 132765965
(E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 132766283
3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171147455
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 171147383
2-methoxy-1-[(3R)-3-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124969001
(E)-3-(1H-imidazol-5-yl)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 132765793
1-[2-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110265055

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one (CID 132765526) is (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one is Cc1nc(Nc2ncccc2C)cc(C2CCN2C(=O)/C=C/c2cnc[nH]2)n1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LLRNVOGFYPUJEI-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21N7O/c1-13-4-3-8-22-20(13)26-18-10-16(24-14(2)25-18)17-7-9-27(17)19(28)6-5-15-11-21-12-23-15/h3-6,8,10-12,17H,7,9H2,1-2H3,(H,21,23)(H,22,24,25,26)/b6-5+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one?
(E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 375.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132765526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).