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

C23H26ClN7O — CID 25190636

IUPAC4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H26ClN7O/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)/t18-,19?/m0/s1
InChIKeyQMDMBZRAKLLSDM-OYKVQYDMSA-N
MW451.96 g/mol
LogP3.84
Rot. Bonds5

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

4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide (PubChem CID 25190636) has the molecular formula C23H26ClN7O and a molecular weight of 451.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
PubChem CID25190636
Molecular FormulaC23H26ClN7O
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H26ClN7O/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)/t18-,19?/m0/s1
InChIKeyQMDMBZRAKLLSDM-OYKVQYDMSA-N
XLogP3.84
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.84
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-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide (CID 25190636) is 4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide is Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
The InChIKey is QMDMBZRAKLLSDM-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H26ClN7O/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)/t18-,19?/m0/s1.
What are the key properties of 4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
4-chloro-N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide has a molecular weight of 451.96 g/mol, XLogP of 3.84, 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-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide is sourced from PubChem (CID 25190636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).