N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C28H31FN6O4S — CID 11527003

IUPACN-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C28H31FN6O4S/c1-38-24-13-22-23(14-25(24)39-10-4-9-35-8-3-7-20(35)16-36)31-17-32-27(22)34-28-30-15-21(40-28)12-26(37)33-19-6-2-5-18(29)11-19/h2,5-6,11,13-15,17,20,36H,3-4,7-10,12,16H2,1H3,(H,33,37)(H,30,31,32,34)/t20-/m0/s1
InChIKeyGOKZEHPYAIHCMO-FQEVSTJZSA-N
MW566.66 g/mol
LogP4.38
Rot. Bonds12

About N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11527003) has the molecular formula C28H31FN6O4S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID11527003
Molecular FormulaC28H31FN6O4S
Molecular Weight566.66 g/mol
Exact Mass566.21
IUPAC NameN-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C28H31FN6O4S/c1-38-24-13-22-23(14-25(24)39-10-4-9-35-8-3-7-20(35)16-36)31-17-32-27(22)34-28-30-15-21(40-28)12-26(37)33-19-6-2-5-18(29)11-19/h2,5-6,11,13-15,17,20,36H,3-4,7-10,12,16H2,1H3,(H,33,37)(H,30,31,32,34)/t20-/m0/s1
InChIKeyGOKZEHPYAIHCMO-FQEVSTJZSA-N
XLogP4.38
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11527003) is N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO.
What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The InChIKey is GOKZEHPYAIHCMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31FN6O4S/c1-38-24-13-22-23(14-25(24)39-10-4-9-35-8-3-7-20(35)16-36)31-17-32-27(22)34-28-30-15-21(40-28)12-26(37)33-19-6-2-5-18(29)11-19/h2,5-6,11,13-15,17,20,36H,3-4,7-10,12,16H2,1H3,(H,33,37)(H,30,31,32,34)/t20-/m0/s1.
What are the key properties of N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 566.66 g/mol, XLogP of 4.38, 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-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 11527003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).