N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide

C37H31Cl2F3N12O2 — CID 174250079

IUPACN-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide
SMILESCc1cc(CNC(=O)CC(=O)NCc2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c(C(F)(F)F)c2)ccc1-c1nc(N=C(N)N)nc2ccc(Cl)cc12
InChIInChI=1S/C37H31Cl2F3N12O2/c1-17-10-18(2-6-22(17)31-24-12-20(38)4-8-27(24)49-35(51-31)53-33(43)44)15-47-29(55)14-30(56)48-16-19-3-7-23(26(11-19)37(40,41)42)32-25-13-21(39)5-9-28(25)50-36(52-32)54-34(45)46/h2-13H,14-16H2,1H3,(H,47,55)(H,48,56)(H4,43,44,49,51,53)(H4,45,46,50,52,54)
InChIKeyBPRCNPHRBNCELA-UHFFFAOYSA-N
MW803.64 g/mol
LogP5.67
Rot. Bonds10

About N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide

N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide (PubChem CID 174250079) has the molecular formula C37H31Cl2F3N12O2 and a molecular weight of 803.64 g/mol. Its IUPAC name is N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide.

Molecular Properties

Compound NameN-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide
PubChem CID174250079
Molecular FormulaC37H31Cl2F3N12O2
Molecular Weight803.64 g/mol
Exact Mass802.20
IUPAC NameN-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide
SMILESCc1cc(CNC(=O)CC(=O)NCc2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c(C(F)(F)F)c2)ccc1-c1nc(N=C(N)N)nc2ccc(Cl)cc12
InChIInChI=1S/C37H31Cl2F3N12O2/c1-17-10-18(2-6-22(17)31-24-12-20(38)4-8-27(24)49-35(51-31)53-33(43)44)15-47-29(55)14-30(56)48-16-19-3-7-23(26(11-19)37(40,41)42)32-25-13-21(39)5-9-28(25)50-36(52-32)54-34(45)46/h2-13H,14-16H2,1H3,(H,47,55)(H,48,56)(H4,43,44,49,51,53)(H4,45,46,50,52,54)
InChIKeyBPRCNPHRBNCELA-UHFFFAOYSA-N
XLogP5.67
TPSA238.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.64
LogP ≤ 55.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide?
The IUPAC name of N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide (CID 174250079) is N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide.
What is the SMILES notation for N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide?
The canonical SMILES for N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide is Cc1cc(CNC(=O)CC(=O)NCc2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c(C(F)(F)F)c2)ccc1-c1nc(N=C(N)N)nc2ccc(Cl)cc12.
What is the InChIKey of N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide?
The InChIKey is BPRCNPHRBNCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2F3N12O2/c1-17-10-18(2-6-22(17)31-24-12-20(38)4-8-27(24)49-35(51-31)53-33(43)44)15-47-29(55)14-30(56)48-16-19-3-7-23(26(11-19)37(40,41)42)32-25-13-21(39)5-9-28(25)50-36(52-32)54-34(45)46/h2-13H,14-16H2,1H3,(H,47,55)(H,48,56)(H4,43,44,49,51,53)(H4,45,46,50,52,54).
What are the key properties of N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide?
N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide has a molecular weight of 803.64 g/mol, XLogP of 5.67, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide is sourced from PubChem (CID 174250079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).