2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde

C32H32F5N9O — CID 145383951

IUPAC2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde
SMILESCCN1CCN(Cc2ccc(C=O)cc2C(F)(F)F)CC1.CNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C17H13F2N7.C15H19F3N2O/c1-20-11-5-4-10(18)14(12(11)19)26-16-9(3-2-6-21-16)13-15-17(24-7-22-13)25-8-23-15;1-2-19-5-7-20(8-6-19)10-13-4-3-12(11-21)9-14(13)15(16,17)18/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);3-4,9,11H,2,5-8,10H2,1H3
InChIKeyMTLCOHPIAZJMIH-UHFFFAOYSA-N
MW653.66 g/mol
LogP6.13
Rot. Bonds8

About 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde

2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 145383951) has the molecular formula C32H32F5N9O and a molecular weight of 653.66 g/mol. Its IUPAC name is 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde
PubChem CID145383951
Molecular FormulaC32H32F5N9O
Molecular Weight653.66 g/mol
Exact Mass653.26
IUPAC Name2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde
SMILESCCN1CCN(Cc2ccc(C=O)cc2C(F)(F)F)CC1.CNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C17H13F2N7.C15H19F3N2O/c1-20-11-5-4-10(18)14(12(11)19)26-16-9(3-2-6-21-16)13-15-17(24-7-22-13)25-8-23-15;1-2-19-5-7-20(8-6-19)10-13-4-3-12(11-21)9-14(13)15(16,17)18/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);3-4,9,11H,2,5-8,10H2,1H3
InChIKeyMTLCOHPIAZJMIH-UHFFFAOYSA-N
XLogP6.13
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde (CID 145383951) is 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde is CCN1CCN(Cc2ccc(C=O)cc2C(F)(F)F)CC1.CNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is MTLCOHPIAZJMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N7.C15H19F3N2O/c1-20-11-5-4-10(18)14(12(11)19)26-16-9(3-2-6-21-16)13-15-17(24-7-22-13)25-8-23-15;1-2-19-5-7-20(8-6-19)10-13-4-3-12(11-21)9-14(13)15(16,17)18/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);3-4,9,11H,2,5-8,10H2,1H3.
What are the key properties of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?
2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 653.66 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 145383951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).