N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C29H33FN6O4S — CID 11692745

IUPACN-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1
InChIInChI=1S/C29H33FN6O4S/c1-39-25-15-23-24(16-26(25)40-12-10-36-8-5-19(6-9-36)7-11-37)32-18-33-28(23)35-29-31-17-22(41-29)14-27(38)34-21-4-2-3-20(30)13-21/h2-4,13,15-19,37H,5-12,14H2,1H3,(H,34,38)(H,31,32,33,35)
InChIKeyYHHMYGXRMGNXTI-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.63
Rot. Bonds12

About N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11692745) has the molecular formula C29H33FN6O4S and a molecular weight of 580.69 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID11692745
Molecular FormulaC29H33FN6O4S
Molecular Weight580.69 g/mol
Exact Mass580.23
IUPAC NameN-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1
InChIInChI=1S/C29H33FN6O4S/c1-39-25-15-23-24(16-26(25)40-12-10-36-8-5-19(6-9-36)7-11-37)32-18-33-28(23)35-29-31-17-22(41-29)14-27(38)34-21-4-2-3-20(30)13-21/h2-4,13,15-19,37H,5-12,14H2,1H3,(H,34,38)(H,31,32,33,35)
InChIKeyYHHMYGXRMGNXTI-UHFFFAOYSA-N
XLogP4.63
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11692745) is N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The InChIKey is YHHMYGXRMGNXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4S/c1-39-25-15-23-24(16-26(25)40-12-10-36-8-5-19(6-9-36)7-11-37)32-18-33-28(23)35-29-31-17-22(41-29)14-27(38)34-21-4-2-3-20(30)13-21/h2-4,13,15-19,37H,5-12,14H2,1H3,(H,34,38)(H,31,32,33,35).
What are the key properties of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 580.69 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 11692745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).