4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

C24H28N8O — CID 145011007

IUPAC4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(C)C)ccn2)cc1)c1c(N)ncnc1NC1CCNC1
InChIInChI=1S/C24H28N8O/c1-14(2)17-7-10-28-19(11-17)32-24(33)16-5-3-15(4-6-16)21(25)20-22(26)29-13-30-23(20)31-18-8-9-27-12-18/h3-7,10-11,13-14,18,25,27H,8-9,12H2,1-2H3,(H,28,32,33)(H3,26,29,30,31)/b25-21+
InChIKeySCQFCCWZNRHEGR-NJNXFGOHSA-N
MW444.54 g/mol
LogP3.02
Rot. Bonds7

About 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (PubChem CID 145011007) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
PubChem CID145011007
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(C)C)ccn2)cc1)c1c(N)ncnc1NC1CCNC1
InChIInChI=1S/C24H28N8O/c1-14(2)17-7-10-28-19(11-17)32-24(33)16-5-3-15(4-6-16)21(25)20-22(26)29-13-30-23(20)31-18-8-9-27-12-18/h3-7,10-11,13-14,18,25,27H,8-9,12H2,1-2H3,(H,28,32,33)(H3,26,29,30,31)/b25-21+
InChIKeySCQFCCWZNRHEGR-NJNXFGOHSA-N
XLogP3.02
TPSA141.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 145011001
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 145010968
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293
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
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
4-(2,4-diaminopyridine-3-carboximidoyl)-N-(4-methoxy-2-pyridinyl)benzamide
CID 89395284
N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide
CID 170191129
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (CID 145011007) is 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is [H]/N=C(\c1ccc(C(=O)Nc2cc(C(C)C)ccn2)cc1)c1c(N)ncnc1NC1CCNC1.
What is the InChIKey of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The InChIKey is SCQFCCWZNRHEGR-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H28N8O/c1-14(2)17-7-10-28-19(11-17)32-24(33)16-5-3-15(4-6-16)21(25)20-22(26)29-13-30-23(20)31-18-8-9-27-12-18/h3-7,10-11,13-14,18,25,27H,8-9,12H2,1-2H3,(H,28,32,33)(H3,26,29,30,31)/b25-21+.
What are the key properties of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide has a molecular weight of 444.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 145011007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).