N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide

C24H25N7O — CID 170191129

IUPACN-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide
SMILES[H]/N=C(\c1ccc(NC(=O)c2ccccc2)cc1)c1c(N)ncnc1NC1CC2CNC1C2
InChIInChI=1S/C24H25N7O/c25-21(15-6-8-17(9-7-15)30-24(32)16-4-2-1-3-5-16)20-22(26)28-13-29-23(20)31-19-11-14-10-18(19)27-12-14/h1-9,13-14,18-19,25,27H,10-12H2,(H,30,32)(H3,26,28,29,31)/b25-21+
InChIKeyFSJRIBGQBSSIRZ-NJNXFGOHSA-N
MW427.51 g/mol
LogP2.89
Rot. Bonds6

About N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide

N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide (PubChem CID 170191129) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide
PubChem CID170191129
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC NameN-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide
SMILES[H]/N=C(\c1ccc(NC(=O)c2ccccc2)cc1)c1c(N)ncnc1NC1CC2CNC1C2
InChIInChI=1S/C24H25N7O/c25-21(15-6-8-17(9-7-15)30-24(32)16-4-2-1-3-5-16)20-22(26)28-13-29-23(20)31-19-11-14-10-18(19)27-12-14/h1-9,13-14,18-19,25,27H,10-12H2,(H,30,32)(H3,26,28,29,31)/b25-21+
InChIKeyFSJRIBGQBSSIRZ-NJNXFGOHSA-N
XLogP2.89
TPSA128.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191087
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191137
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 145011007
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
2-(1-adamantyl)-1-[3-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]azetidin-1-yl]ethanone
CID 166940793
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 145010968
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide?
The IUPAC name of N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide (CID 170191129) is N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide is [H]/N=C(\c1ccc(NC(=O)c2ccccc2)cc1)c1c(N)ncnc1NC1CC2CNC1C2.
What is the InChIKey of N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide?
The InChIKey is FSJRIBGQBSSIRZ-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H25N7O/c25-21(15-6-8-17(9-7-15)30-24(32)16-4-2-1-3-5-16)20-22(26)28-13-29-23(20)31-19-11-14-10-18(19)27-12-14/h1-9,13-14,18-19,25,27H,10-12H2,(H,30,32)(H3,26,28,29,31)/b25-21+.
What are the key properties of N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide?
N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide has a molecular weight of 427.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide is sourced from PubChem (CID 170191129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).