6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide

C23H26ClN7O2 — CID 68582038

IUPAC6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(N[C@H]3CCCCC3N=C(N)N)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H26ClN7O2/c1-33-15-9-7-14(8-10-15)27-22(32)21-28-17-11-6-13(24)12-16(17)20(31-21)29-18-4-2-3-5-19(18)30-23(25)26/h6-12,18-19H,2-5H2,1H3,(H,27,32)(H4,25,26,30)(H,28,29,31)/t18-,19?/m0/s1
InChIKeyDVGQIMUHCJMISX-OYKVQYDMSA-N
MW467.96 g/mol
LogP3.54
Rot. Bonds6

About 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide

6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide (PubChem CID 68582038) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide
PubChem CID68582038
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(N[C@H]3CCCCC3N=C(N)N)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H26ClN7O2/c1-33-15-9-7-14(8-10-15)27-22(32)21-28-17-11-6-13(24)12-16(17)20(31-21)29-18-4-2-3-5-19(18)30-23(25)26/h6-12,18-19H,2-5H2,1H3,(H,27,32)(H4,25,26,30)(H,28,29,31)/t18-,19?/m0/s1
InChIKeyDVGQIMUHCJMISX-OYKVQYDMSA-N
XLogP3.54
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
CID 68582532
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride
CID 68584415
N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68581739
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69022097
2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 69021637
2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine
CID 69021916
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride
CID 68583452
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
CID 69022621
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide?
The IUPAC name of 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide (CID 68582038) is 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide.
What is the SMILES notation for 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide?
The canonical SMILES for 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide is COc1ccc(NC(=O)c2nc(N[C@H]3CCCCC3N=C(N)N)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide?
The InChIKey is DVGQIMUHCJMISX-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-33-15-9-7-14(8-10-15)27-22(32)21-28-17-11-6-13(24)12-16(17)20(31-21)29-18-4-2-3-5-19(18)30-23(25)26/h6-12,18-19H,2-5H2,1H3,(H,27,32)(H4,25,26,30)(H,28,29,31)/t18-,19?/m0/s1.
What are the key properties of 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide?
6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide is sourced from PubChem (CID 68582038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).