1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

C25H28N8O — CID 144914212

IUPAC1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(-c2cnn(C)c2)cc1)c1c(N)ncnc1NC1CC2CN(C(=O)C=C)CC2C1
InChIInChI=1S/C25H28N8O/c1-3-21(34)33-12-17-8-20(9-18(17)13-33)31-25-22(24(27)28-14-29-25)23(26)16-6-4-15(5-7-16)19-10-30-32(2)11-19/h3-7,10-11,14,17-18,20,26H,1,8-9,12-13H2,2H3,(H3,27,28,29,31)/b26-23+
InChIKeyJPLZOAYKNAEQIM-WNAAXNPUSA-N
MW456.55 g/mol
LogP2.71
Rot. Bonds6

About 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (PubChem CID 144914212) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
PubChem CID144914212
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(-c2cnn(C)c2)cc1)c1c(N)ncnc1NC1CC2CN(C(=O)C=C)CC2C1
InChIInChI=1S/C25H28N8O/c1-3-21(34)33-12-17-8-20(9-18(17)13-33)31-25-22(24(27)28-14-29-25)23(26)16-6-4-15(5-7-16)19-10-30-32(2)11-19/h3-7,10-11,14,17-18,20,26H,1,8-9,12-13H2,2H3,(H3,27,28,29,31)/b26-23+
InChIKeyJPLZOAYKNAEQIM-WNAAXNPUSA-N
XLogP2.71
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 138528690
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate
CID 144914224
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 170191126
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 163686656
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide
CID 170191258
1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166697912

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (CID 144914212) is 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(-c2cnn(C)c2)cc1)c1c(N)ncnc1NC1CC2CN(C(=O)C=C)CC2C1.
What is the InChIKey of 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is JPLZOAYKNAEQIM-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H28N8O/c1-3-21(34)33-12-17-8-20(9-18(17)13-33)31-25-22(24(27)28-14-29-25)23(26)16-6-4-15(5-7-16)19-10-30-32(2)11-19/h3-7,10-11,14,17-18,20,26H,1,8-9,12-13H2,2H3,(H3,27,28,29,31)/b26-23+.
What are the key properties of 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 144914212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).