4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine

C23H25F3N8O — CID 145011001

IUPAC4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine
SMILESCNc1cc(C(F)(F)F)ccn1.[H]/N=C(\c1ccc(C=O)cc1)c1c(N)ncnc1NC1CCNC1
InChIInChI=1S/C16H18N6O.C7H7F3N2/c17-14(11-3-1-10(8-23)2-4-11)13-15(18)20-9-21-16(13)22-12-5-6-19-7-12;1-11-6-4-5(2-3-12-6)7(8,9)10/h1-4,8-9,12,17,19H,5-7H2,(H3,18,20,21,22);2-4H,1H3,(H,11,12)/b17-14+;
InChIKeyAHMBPRNMUWMOSH-KLSJZZFUSA-N
MW486.50 g/mol
LogP3.20
Rot. Bonds6

About 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine

4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 145011001) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine
PubChem CID145011001
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine
SMILESCNc1cc(C(F)(F)F)ccn1.[H]/N=C(\c1ccc(C=O)cc1)c1c(N)ncnc1NC1CCNC1
InChIInChI=1S/C16H18N6O.C7H7F3N2/c17-14(11-3-1-10(8-23)2-4-11)13-15(18)20-9-21-16(13)22-12-5-6-19-7-12;1-11-6-4-5(2-3-12-6)7(8,9)10/h1-4,8-9,12,17,19H,5-7H2,(H3,18,20,21,22);2-4H,1H3,(H,11,12)/b17-14+;
InChIKeyAHMBPRNMUWMOSH-KLSJZZFUSA-N
XLogP3.20
TPSA141.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 145011007
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
N-[(3R)-pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 122441469
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
4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 170070694
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
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
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine (CID 145011001) is 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine is CNc1cc(C(F)(F)F)ccn1.[H]/N=C(\c1ccc(C=O)cc1)c1c(N)ncnc1NC1CCNC1.
What is the InChIKey of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is AHMBPRNMUWMOSH-KLSJZZFUSA-N. The full InChI is InChI=1S/C16H18N6O.C7H7F3N2/c17-14(11-3-1-10(8-23)2-4-11)13-15(18)20-9-21-16(13)22-12-5-6-19-7-12;1-11-6-4-5(2-3-12-6)7(8,9)10/h1-4,8-9,12,17,19H,5-7H2,(H3,18,20,21,22);2-4H,1H3,(H,11,12)/b17-14+;.
What are the key properties of 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 486.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 145011001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).