N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C25H29N7O — CID 87506255

IUPACN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCc1ccc2nc(NC(=O)C3Cc4ccccc43)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29N7O/c1-14-10-11-19-18(12-14)22(28-20-8-4-5-9-21(20)29-24(26)27)31-25(30-19)32-23(33)17-13-15-6-2-3-7-16(15)17/h2-3,6-7,10-12,17,20-21H,4-5,8-9,13H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)
InChIKeyHHRWRKYOPGDVEE-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.21
Rot. Bonds5

About N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 87506255) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID87506255
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCc1ccc2nc(NC(=O)C3Cc4ccccc43)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29N7O/c1-14-10-11-19-18(12-14)22(28-20-8-4-5-9-21(20)29-24(26)27)31-25(30-19)32-23(33)17-13-15-6-2-3-7-16(15)17/h2-3,6-7,10-12,17,20-21H,4-5,8-9,13H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)
InChIKeyHHRWRKYOPGDVEE-UHFFFAOYSA-N
XLogP3.21
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.21
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'}

Analyze N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 87506255) is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is Cc1ccc2nc(NC(=O)C3Cc4ccccc43)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is HHRWRKYOPGDVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-14-10-11-19-18(12-14)22(28-20-8-4-5-9-21(20)29-24(26)27)31-25(30-19)32-23(33)17-13-15-6-2-3-7-16(15)17/h2-3,6-7,10-12,17,20-21H,4-5,8-9,13H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33).
What are the key properties of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 87506255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).