2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

C27H29N5O5S — CID 10256629

IUPAC2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)ncnc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIInChI=1S/C27H29N5O5S/c1-4-36-24-14-18(10-13-23(24)37-17(2)3)25(27(33)32-38(34,35)20-8-6-5-7-9-20)31-19-11-12-21-22(15-19)29-16-30-26(21)28/h5-17,25,31H,4H2,1-3H3,(H,32,33)(H2,28,29,30)
InChIKeyRJZTYJLOIVIZST-UHFFFAOYSA-N
MW535.63 g/mol
LogP4.06
Rot. Bonds10

About 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 10256629) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID10256629
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)ncnc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIInChI=1S/C27H29N5O5S/c1-4-36-24-14-18(10-13-23(24)37-17(2)3)25(27(33)32-38(34,35)20-8-6-5-7-9-20)31-19-11-12-21-22(15-19)29-16-30-26(21)28/h5-17,25,31H,4H2,1-3H3,(H,32,33)(H2,28,29,30)
InChIKeyRJZTYJLOIVIZST-UHFFFAOYSA-N
XLogP4.06
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 10256629) is 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)ncnc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.
What is the InChIKey of 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is RJZTYJLOIVIZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-4-36-24-14-18(10-13-23(24)37-17(2)3)25(27(33)32-38(34,35)20-8-6-5-7-9-20)31-19-11-12-21-22(15-19)29-16-30-26(21)28/h5-17,25,31H,4H2,1-3H3,(H,32,33)(H2,28,29,30).
What are the key properties of 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 535.63 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminoquinazolin-7-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 10256629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).