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

C24H29N7OS — CID 68581896

IUPACN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1nc(N[C@H]2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C24H29N7OS/c1-14-11-12-17-16(13-14)21(27-18-8-4-5-9-19(18)28-23(25)26)30-24(29-17)31-22(32)15-7-3-6-10-20(15)33-2/h3,6-7,10-13,18-19H,4-5,8-9H2,1-2H3,(H4,25,26,28)(H2,27,29,30,31,32)/t18-,19?/m0/s1
InChIKeyBQNAAYQKHHDNRK-OYKVQYDMSA-N
MW463.61 g/mol
LogP3.91
Rot. Bonds6

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

N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide (PubChem CID 68581896) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide
PubChem CID68581896
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC NameN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1nc(N[C@H]2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C24H29N7OS/c1-14-11-12-17-16(13-14)21(27-18-8-4-5-9-19(18)28-23(25)26)30-24(29-17)31-22(32)15-7-3-6-10-20(15)33-2/h3,6-7,10-13,18-19H,4-5,8-9H2,1-2H3,(H4,25,26,28)(H2,27,29,30,31,32)/t18-,19?/m0/s1
InChIKeyBQNAAYQKHHDNRK-OYKVQYDMSA-N
XLogP3.91
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide (CID 68581896) is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1nc(N[C@H]2CCCCC2N=C(N)N)c2cc(C)ccc2n1.
What is the InChIKey of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide?
The InChIKey is BQNAAYQKHHDNRK-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-14-11-12-17-16(13-14)21(27-18-8-4-5-9-19(18)28-23(25)26)30-24(29-17)31-22(32)15-7-3-6-10-20(15)33-2/h3,6-7,10-13,18-19H,4-5,8-9H2,1-2H3,(H4,25,26,28)(H2,27,29,30,31,32)/t18-,19?/m0/s1.
What are the key properties of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide?
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide has a molecular weight of 463.61 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 68581896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).