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

C28H30F2N6O4S — CID 11628500

IUPACN-(2,3-difluorophenyl)-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)c4F)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C28H30F2N6O4S/c1-39-23-12-19-22(13-24(23)40-10-4-9-36-8-3-5-17(36)15-37)32-16-33-27(19)35-28-31-14-18(41-28)11-25(38)34-21-7-2-6-20(29)26(21)30/h2,6-7,12-14,16-17,37H,3-5,8-11,15H2,1H3,(H,34,38)(H,31,32,33,35)/t17-/m0/s1
InChIKeyDYAYBUDFGBTDNI-KRWDZBQOSA-N
MW584.65 g/mol
LogP4.52
Rot. Bonds12

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

N-(2,3-difluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11628500) has the molecular formula C28H30F2N6O4S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID11628500
Molecular FormulaC28H30F2N6O4S
Molecular Weight584.65 g/mol
Exact Mass584.20
IUPAC NameN-(2,3-difluorophenyl)-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)c4F)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C28H30F2N6O4S/c1-39-23-12-19-22(13-24(23)40-10-4-9-36-8-3-5-17(36)15-37)32-16-33-27(19)35-28-31-14-18(41-28)11-25(38)34-21-7-2-6-20(29)26(21)30/h2,6-7,12-14,16-17,37H,3-5,8-11,15H2,1H3,(H,34,38)(H,31,32,33,35)/t17-/m0/s1
InChIKeyDYAYBUDFGBTDNI-KRWDZBQOSA-N
XLogP4.52
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.52
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-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11628500) is N-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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)c4F)s3)ncnc2cc1OCCCN1CCC[C@H]1CO.
What is the InChIKey of N-(2,3-difluorophenyl)-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 DYAYBUDFGBTDNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F2N6O4S/c1-39-23-12-19-22(13-24(23)40-10-4-9-36-8-3-5-17(36)15-37)32-16-33-27(19)35-28-31-14-18(41-28)11-25(38)34-21-7-2-6-20(29)26(21)30/h2,6-7,12-14,16-17,37H,3-5,8-11,15H2,1H3,(H,34,38)(H,31,32,33,35)/t17-/m0/s1.
What are the key properties of N-(2,3-difluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-(2,3-difluorophenyl)-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 584.65 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-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 11628500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).