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

C30H37N7O4S — CID 11699912

IUPACN-[3-(dimethylamino)phenyl]-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(N(C)C)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C30H37N7O4S/c1-36(2)21-8-4-7-20(13-21)34-28(39)14-23-17-31-30(42-23)35-29-24-15-26(40-3)27(16-25(24)32-19-33-29)41-12-6-11-37-10-5-9-22(37)18-38/h4,7-8,13,15-17,19,22,38H,5-6,9-12,14,18H2,1-3H3,(H,34,39)(H,31,32,33,35)/t22-/m0/s1
InChIKeyGTADHMXENUUJMP-QFIPXVFZSA-N
MW591.74 g/mol
LogP4.31
Rot. Bonds13

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

N-[3-(dimethylamino)phenyl]-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11699912) has the molecular formula C30H37N7O4S and a molecular weight of 591.74 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID11699912
Molecular FormulaC30H37N7O4S
Molecular Weight591.74 g/mol
Exact Mass591.26
IUPAC NameN-[3-(dimethylamino)phenyl]-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(N(C)C)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C30H37N7O4S/c1-36(2)21-8-4-7-20(13-21)34-28(39)14-23-17-31-30(42-23)35-29-24-15-26(40-3)27(16-25(24)32-19-33-29)41-12-6-11-37-10-5-9-22(37)18-38/h4,7-8,13,15-17,19,22,38H,5-6,9-12,14,18H2,1-3H3,(H,34,39)(H,31,32,33,35)/t22-/m0/s1
InChIKeyGTADHMXENUUJMP-QFIPXVFZSA-N
XLogP4.31
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11699912) is N-[3-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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(N(C)C)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-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 GTADHMXENUUJMP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H37N7O4S/c1-36(2)21-8-4-7-20(13-21)34-28(39)14-23-17-31-30(42-23)35-29-24-15-26(40-3)27(16-25(24)32-19-33-29)41-12-6-11-37-10-5-9-22(37)18-38/h4,7-8,13,15-17,19,22,38H,5-6,9-12,14,18H2,1-3H3,(H,34,39)(H,31,32,33,35)/t22-/m0/s1.
What are the key properties of N-[3-(dimethylamino)phenyl]-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-[3-(dimethylamino)phenyl]-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 591.74 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-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 11699912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).