4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane

C25H30N8O — CID 144914218

IUPAC4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane
SMILESC.[H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CC2CNCC2C1
InChIInChI=1S/C24H26N8O.CH4/c25-21(14-4-6-15(7-5-14)24(33)32-19-3-1-2-8-28-19)20-22(26)29-13-30-23(20)31-18-9-16-11-27-12-17(16)10-18;/h1-8,13,16-18,25,27H,9-12H2,(H,28,32,33)(H3,26,29,30,31);1H4/b25-21+;
InChIKeyQJDOEZUHXNIXET-JMFMGIQESA-N
MW458.57 g/mol
LogP3.17
Rot. Bonds6

About 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane

4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane (PubChem CID 144914218) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane.

Molecular Properties

Compound Name4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane
PubChem CID144914218
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane
SMILESC.[H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CC2CNCC2C1
InChIInChI=1S/C24H26N8O.CH4/c25-21(14-4-6-15(7-5-14)24(33)32-19-3-1-2-8-28-19)20-22(26)29-13-30-23(20)31-18-9-16-11-27-12-17(16)10-18;/h1-8,13,16-18,25,27H,9-12H2,(H,28,32,33)(H3,26,29,30,31);1H4/b25-21+;
InChIKeyQJDOEZUHXNIXET-JMFMGIQESA-N
XLogP3.17
TPSA141.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane with MolForge

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Related Compounds

4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 145010968
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 145011007
4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 170191272
N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide
CID 170191129
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
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
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane?
The IUPAC name of 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane (CID 144914218) is 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane.
What is the SMILES notation for 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane?
The canonical SMILES for 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane is C.[H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CC2CNCC2C1.
What is the InChIKey of 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane?
The InChIKey is QJDOEZUHXNIXET-JMFMGIQESA-N. The full InChI is InChI=1S/C24H26N8O.CH4/c25-21(14-4-6-15(7-5-14)24(33)32-19-3-1-2-8-28-19)20-22(26)29-13-30-23(20)31-18-9-16-11-27-12-17(16)10-18;/h1-8,13,16-18,25,27H,9-12H2,(H,28,32,33)(H3,26,29,30,31);1H4/b25-21+;.
What are the key properties of 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane?
4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane has a molecular weight of 458.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane is sourced from PubChem (CID 144914218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).