4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride

C29H39Cl2N7O — CID 68694782

IUPAC4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCc1ccc2nc(C(=O)NCC3CCCCC3)nc(N[C@H]3CCCC[C@H]3/N=C(\N)c3ccccn3)c2c1.Cl.Cl
InChIInChI=1S/C29H37N7O.2ClH/c1-19-14-15-22-21(17-19)27(36-28(34-22)29(37)32-18-20-9-3-2-4-10-20)35-24-12-6-5-11-23(24)33-26(30)25-13-7-8-16-31-25;;/h7-8,13-17,20,23-24H,2-6,9-12,18H2,1H3,(H2,30,33)(H,32,37)(H,34,35,36);2*1H/t23-,24+;;/m1../s1
InChIKeyGILUFPQWHLHLEW-WCJQCITJSA-N
MW572.59 g/mol
LogP5.62
Rot. Bonds7

About 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride

4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68694782) has the molecular formula C29H39Cl2N7O and a molecular weight of 572.59 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
PubChem CID68694782
Molecular FormulaC29H39Cl2N7O
Molecular Weight572.59 g/mol
Exact Mass571.26
IUPAC Name4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCc1ccc2nc(C(=O)NCC3CCCCC3)nc(N[C@H]3CCCC[C@H]3/N=C(\N)c3ccccn3)c2c1.Cl.Cl
InChIInChI=1S/C29H37N7O.2ClH/c1-19-14-15-22-21(17-19)27(36-28(34-22)29(37)32-18-20-9-3-2-4-10-20)35-24-12-6-5-11-23(24)33-26(30)25-13-7-8-16-31-25;;/h7-8,13-17,20,23-24H,2-6,9-12,18H2,1H3,(H2,30,33)(H,32,37)(H,34,35,36);2*1H/t23-,24+;;/m1../s1
InChIKeyGILUFPQWHLHLEW-WCJQCITJSA-N
XLogP5.62
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68694782) is 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride is Cc1ccc2nc(C(=O)NCC3CCCCC3)nc(N[C@H]3CCCC[C@H]3/N=C(\N)c3ccccn3)c2c1.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The InChIKey is GILUFPQWHLHLEW-WCJQCITJSA-N. The full InChI is InChI=1S/C29H37N7O.2ClH/c1-19-14-15-22-21(17-19)27(36-28(34-22)29(37)32-18-20-9-3-2-4-10-20)35-24-12-6-5-11-23(24)33-26(30)25-13-7-8-16-31-25;;/h7-8,13-17,20,23-24H,2-6,9-12,18H2,1H3,(H2,30,33)(H,32,37)(H,34,35,36);2*1H/t23-,24+;;/m1../s1.
What are the key properties of 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 572.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68694782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).