4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide

C26H26N8O2 — CID 145010968

IUPAC4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C#CC)C1
InChIInChI=1S/C26H26N8O2/c1-2-6-21(35)34-14-5-7-19(15-34)32-25-22(24(28)30-16-31-25)23(27)17-9-11-18(12-10-17)26(36)33-20-8-3-4-13-29-20/h3-4,8-13,16,19,27H,5,7,14-15H2,1H3,(H,29,33,36)(H3,28,30,31,32)/b27-23+
InChIKeyDSNBQTCHTULDJX-SLEBQGDGSA-N
MW482.55 g/mol
LogP2.55
Rot. Bonds6

About 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide

4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide (PubChem CID 145010968) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
PubChem CID145010968
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C#CC)C1
InChIInChI=1S/C26H26N8O2/c1-2-6-21(35)34-14-5-7-19(15-34)32-25-22(24(28)30-16-31-25)23(27)17-9-11-18(12-10-17)26(36)33-20-8-3-4-13-29-20/h3-4,8-13,16,19,27H,5,7,14-15H2,1H3,(H,29,33,36)(H3,28,30,31,32)/b27-23+
InChIKeyDSNBQTCHTULDJX-SLEBQGDGSA-N
XLogP2.55
TPSA149.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
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
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521396
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 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 145011007
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700
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
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide (CID 145010968) is 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide is [H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C#CC)C1.
What is the InChIKey of 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?
The InChIKey is DSNBQTCHTULDJX-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-2-6-21(35)34-14-5-7-19(15-34)32-25-22(24(28)30-16-31-25)23(27)17-9-11-18(12-10-17)26(36)33-20-8-3-4-13-29-20/h3-4,8-13,16,19,27H,5,7,14-15H2,1H3,(H,29,33,36)(H3,28,30,31,32)/b27-23+.
What are the key properties of 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?
4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide has a molecular weight of 482.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 145010968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).