2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

C22H29N7O2 — CID 13036383

IUPAC2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4nc5c([nH]4)CCCCC5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H29N7O2/c1-30-18-12-14-17(13-19(18)31-2)26-22(27-20(14)23)29-10-8-28(9-11-29)21-24-15-6-4-3-5-7-16(15)25-21/h12-13H,3-11H2,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeyOCQCJLXCJKKZKW-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 13036383) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID13036383
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4nc5c([nH]4)CCCCC5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H29N7O2/c1-30-18-12-14-17(13-19(18)31-2)26-22(27-20(14)23)29-10-8-28(9-11-29)21-24-15-6-4-3-5-7-16(15)25-21/h12-13H,3-11H2,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeyOCQCJLXCJKKZKW-UHFFFAOYSA-N
XLogP2.55
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine (CID 13036383) is 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine is COc1cc2nc(N3CCN(c4nc5c([nH]4)CCCCC5)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is OCQCJLXCJKKZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-30-18-12-14-17(13-19(18)31-2)26-22(27-20(14)23)29-10-8-28(9-11-29)21-24-15-6-4-3-5-7-16(15)25-21/h12-13H,3-11H2,1-2H3,(H,24,25)(H2,23,26,27).
What are the key properties of 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 423.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 13036383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).