4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride

C23H29Cl4N7O — CID 90665047

IUPAC4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride
SMILESCc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]3CCCCC3N=C(N)N)c2c1.Cl.Cl.Cl
InChIInChI=1S/C23H26ClN7O.3ClH/c1-13-6-11-17-16(12-13)20(27-18-4-2-3-5-19(18)28-22(25)26)30-23(29-17)31-21(32)14-7-9-15(24)10-8-14;;;/h6-12,18-19H,2-5H2,1H3,(H4,25,26,28)(H2,27,29,30,31,32);3*1H/t18-,19?;;;/m1.../s1
InChIKeyYELZMCGXJMUQHM-BSPNICBASA-N
MW561.35 g/mol
LogP5.11
Rot. Bonds5

About 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride

4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride (PubChem CID 90665047) has the molecular formula C23H29Cl4N7O and a molecular weight of 561.35 g/mol. Its IUPAC name is 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride.

Molecular Properties

Compound Name4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride
PubChem CID90665047
Molecular FormulaC23H29Cl4N7O
Molecular Weight561.35 g/mol
Exact Mass559.12
IUPAC Name4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride
SMILESCc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]3CCCCC3N=C(N)N)c2c1.Cl.Cl.Cl
InChIInChI=1S/C23H26ClN7O.3ClH/c1-13-6-11-17-16(12-13)20(27-18-4-2-3-5-19(18)28-22(25)26)30-23(29-17)31-21(32)14-7-9-15(24)10-8-14;;;/h6-12,18-19H,2-5H2,1H3,(H4,25,26,28)(H2,27,29,30,31,32);3*1H/t18-,19?;;;/m1.../s1
InChIKeyYELZMCGXJMUQHM-BSPNICBASA-N
XLogP5.11
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.35
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride?
The IUPAC name of 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride (CID 90665047) is 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride.
What is the SMILES notation for 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride?
The canonical SMILES for 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride is Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]3CCCCC3N=C(N)N)c2c1.Cl.Cl.Cl.
What is the InChIKey of 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride?
The InChIKey is YELZMCGXJMUQHM-BSPNICBASA-N. The full InChI is InChI=1S/C23H26ClN7O.3ClH/c1-13-6-11-17-16(12-13)20(27-18-4-2-3-5-19(18)28-22(25)26)30-23(29-17)31-21(32)14-7-9-15(24)10-8-14;;;/h6-12,18-19H,2-5H2,1H3,(H4,25,26,28)(H2,27,29,30,31,32);3*1H/t18-,19?;;;/m1.../s1.
What are the key properties of 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride?
4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride has a molecular weight of 561.35 g/mol, XLogP of 5.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride is sourced from PubChem (CID 90665047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).