2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide

C26H27N7O — CID 118214135

IUPAC2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide
SMILESCN(C)CC(=O)NC1=CC(C)(c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)CC=C1
InChIInChI=1S/C26H27N7O/c1-26(12-6-7-19(14-26)28-23(34)16-33(2)3)25-30-22-9-5-4-8-20(22)24(31-25)29-18-10-11-21-17(13-18)15-27-32-21/h4-11,13-15H,12,16H2,1-3H3,(H,27,32)(H,28,34)(H,29,30,31)
InChIKeyCABJFNDPSUQIKL-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.03
Rot. Bonds6

About 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide

2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide (PubChem CID 118214135) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide
PubChem CID118214135
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide
SMILESCN(C)CC(=O)NC1=CC(C)(c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)CC=C1
InChIInChI=1S/C26H27N7O/c1-26(12-6-7-19(14-26)28-23(34)16-33(2)3)25-30-22-9-5-4-8-20(22)24(31-25)29-18-10-11-21-17(13-18)15-27-32-21/h4-11,13-15H,12,16H2,1-3H3,(H,27,32)(H,28,34)(H,29,30,31)
InChIKeyCABJFNDPSUQIKL-UHFFFAOYSA-N
XLogP4.03
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide (CID 118214135) is 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide is CN(C)CC(=O)NC1=CC(C)(c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)CC=C1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide?
The InChIKey is CABJFNDPSUQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-26(12-6-7-19(14-26)28-23(34)16-33(2)3)25-30-22-9-5-4-8-20(22)24(31-25)29-18-10-11-21-17(13-18)15-27-32-21/h4-11,13-15H,12,16H2,1-3H3,(H,27,32)(H,28,34)(H,29,30,31).
What are the key properties of 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide?
2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide is sourced from PubChem (CID 118214135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).