2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile

C26H28ClN7O3 — CID 10142820

IUPAC2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc2c(Nc3cccc4c(Cl)c[nH]c34)ncnc2cc1OCC(O)CN1CCN(CC#N)CC1
InChIInChI=1S/C26H28ClN7O3/c1-36-23-11-19-22(12-24(23)37-15-17(35)14-34-9-7-33(6-5-28)8-10-34)30-16-31-26(19)32-21-4-2-3-18-20(27)13-29-25(18)21/h2-4,11-13,16-17,29,35H,6-10,14-15H2,1H3,(H,30,31,32)
InChIKeyDBTIWQRAVADNOG-UHFFFAOYSA-N
MW522.01 g/mol
LogP3.40
Rot. Bonds9

About 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile

2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile (PubChem CID 10142820) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile
PubChem CID10142820
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc2c(Nc3cccc4c(Cl)c[nH]c34)ncnc2cc1OCC(O)CN1CCN(CC#N)CC1
InChIInChI=1S/C26H28ClN7O3/c1-36-23-11-19-22(12-24(23)37-15-17(35)14-34-9-7-33(6-5-28)8-10-34)30-16-31-26(19)32-21-4-2-3-18-20(27)13-29-25(18)21/h2-4,11-13,16-17,29,35H,6-10,14-15H2,1H3,(H,30,31,32)
InChIKeyDBTIWQRAVADNOG-UHFFFAOYSA-N
XLogP3.40
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile (CID 10142820) is 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile is COc1cc2c(Nc3cccc4c(Cl)c[nH]c34)ncnc2cc1OCC(O)CN1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
The InChIKey is DBTIWQRAVADNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-36-23-11-19-22(12-24(23)37-15-17(35)14-34-9-7-33(6-5-28)8-10-34)30-16-31-26(19)32-21-4-2-3-18-20(27)13-29-25(18)21/h2-4,11-13,16-17,29,35H,6-10,14-15H2,1H3,(H,30,31,32).
What are the key properties of 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile has a molecular weight of 522.01 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(3-chloro-1H-indol-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10142820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).