4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C22H22N8O — CID 152770847

IUPAC4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2ncccn2)c1CCNC1CC1
InChIInChI=1S/C22H22N8O/c1-13-15(5-8-24-14-3-4-14)19(21-26-6-2-7-27-21)17(28-13)11-16-20(29-30-22(16)31)18-12-23-9-10-25-18/h2,6-7,9-12,14,24,28H,3-5,8H2,1H3,(H,30,31)
InChIKeyUUYVFCVMBQSHMN-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.78
Rot. Bonds7

About 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770847) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770847
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2ncccn2)c1CCNC1CC1
InChIInChI=1S/C22H22N8O/c1-13-15(5-8-24-14-3-4-14)19(21-26-6-2-7-27-21)17(28-13)11-16-20(29-30-22(16)31)18-12-23-9-10-25-18/h2,6-7,9-12,14,24,28H,3-5,8H2,1H3,(H,30,31)
InChIKeyUUYVFCVMBQSHMN-UHFFFAOYSA-N
XLogP1.78
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]pyridine-3-carboxamide
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(2S)-2-amino-3-(1H-imidazol-5-yl)-N-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}propanamide
CID 23646976
US11352340, Example 202
CID 129315458
US11352340, Example 157
CID 129315606
N-[4-(2-methyl-4-pyrimidin-5-yl-1H-imidazol-5-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 155525697
N-[[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-4-pyridinecarboxamide
CID 4968034
N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
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N-[5-[1-(5-amino-3,4-dihydrocyclohepta[d]imidazol-2-yl)-8-fluoro-3,4-dihydropyrido[3,4-d]pyridazin-7-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 145035113
N-[5-[(Z,3Z)-1-amino-3-[5-cyclopropylidene-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]-3-pyridinyl]pentanamide
CID 145038638
4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 150501599

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770847) is 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2ncccn2)c1CCNC1CC1.
What is the InChIKey of 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is UUYVFCVMBQSHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-13-15(5-8-24-14-3-4-14)19(21-26-6-2-7-27-21)17(28-13)11-16-20(29-30-22(16)31)18-12-23-9-10-25-18/h2,6-7,9-12,14,24,28H,3-5,8H2,1H3,(H,30,31).
What are the key properties of 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 414.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).