N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide

C26H37N7O2 — CID 155527429

IUPACN-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCNC(C)=O
InChIInChI=1S/C26H37N7O2/c1-19(34)27-10-5-7-20-17-23-22(18-24(20)35-4)25(28-21-8-13-32(3)14-9-21)30-26(29-23)33-12-6-11-31(2)15-16-33/h17-18,21H,6,8-16H2,1-4H3,(H,27,34)(H,28,29,30)
InChIKeyZVPBVRYEOGHQDY-UHFFFAOYSA-N
MW479.63 g/mol
LogP1.77
Rot. Bonds5

About N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide

N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide (PubChem CID 155527429) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide
PubChem CID155527429
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC NameN-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCNC(C)=O
InChIInChI=1S/C26H37N7O2/c1-19(34)27-10-5-7-20-17-23-22(18-24(20)35-4)25(28-21-8-13-32(3)14-9-21)30-26(29-23)33-12-6-11-31(2)15-16-33/h17-18,21H,6,8-16H2,1-4H3,(H,27,34)(H,28,29,30)
InChIKeyZVPBVRYEOGHQDY-UHFFFAOYSA-N
XLogP1.77
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide 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-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide (CID 155527429) is N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide is COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCNC(C)=O.
What is the InChIKey of N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide?
The InChIKey is ZVPBVRYEOGHQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-19(34)27-10-5-7-20-17-23-22(18-24(20)35-4)25(28-21-8-13-32(3)14-9-21)30-26(29-23)33-12-6-11-31(2)15-16-33/h17-18,21H,6,8-16H2,1-4H3,(H,27,34)(H,28,29,30).
What are the key properties of N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide?
N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 155527429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).