(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C18H18N8O — CID 132770956

IUPAC(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnc[nH]1)N1CCCC1c1nccnc1Nc1ncccn1
InChIInChI=1S/C18H18N8O/c27-15(5-4-13-11-19-12-24-13)26-10-1-3-14(26)16-17(21-9-8-20-16)25-18-22-6-2-7-23-18/h2,4-9,11-12,14H,1,3,10H2,(H,19,24)(H,21,22,23,25)/b5-4+
InChIKeyBIFFQMRBDPWMCS-SNAWJCMRSA-N
MW362.40 g/mol
LogP2.11
Rot. Bonds5

About (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 132770956) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID132770956
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnc[nH]1)N1CCCC1c1nccnc1Nc1ncccn1
InChIInChI=1S/C18H18N8O/c27-15(5-4-13-11-19-12-24-13)26-10-1-3-14(26)16-17(21-9-8-20-16)25-18-22-6-2-7-23-18/h2,4-9,11-12,14H,1,3,10H2,(H,19,24)(H,21,22,23,25)/b5-4+
InChIKeyBIFFQMRBDPWMCS-SNAWJCMRSA-N
XLogP2.11
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(2R)-2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95844542
(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
[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidin-2-yl]methanesulfonamide
CID 167935766
(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
(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766631
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
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-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357
1-[(2R)-2-[3-(pyridin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95844568
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
1-[(2R)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95844570
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cnc[nH]1)N1CCCC1c1nccnc1Nc1ncccn1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BIFFQMRBDPWMCS-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H18N8O/c27-15(5-4-13-11-19-12-24-13)26-10-1-3-14(26)16-17(21-9-8-20-16)25-18-22-6-2-7-23-18/h2,4-9,11-12,14H,1,3,10H2,(H,19,24)(H,21,22,23,25)/b5-4+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 362.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132770956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).