N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C28H32FN7O4 — CID 10311867

IUPACN-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIInChI=1S/C28H32FN7O4/c1-39-24-14-22-23(15-25(24)40-10-4-9-36-8-3-7-21(36)16-37)30-17-31-28(22)33-26-12-20(34-35-26)13-27(38)32-19-6-2-5-18(29)11-19/h2,5-6,11-12,14-15,17,21,37H,3-4,7-10,13,16H2,1H3,(H,32,38)(H2,30,31,33,34,35)/t21-/m1/s1
InChIKeySQYOZDZCDXQDRZ-OAQYLSRUSA-N
MW549.61 g/mol
LogP3.65
Rot. Bonds12

About N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10311867) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID10311867
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC NameN-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIInChI=1S/C28H32FN7O4/c1-39-24-14-22-23(15-25(24)40-10-4-9-36-8-3-7-21(36)16-37)30-17-31-28(22)33-26-12-20(34-35-26)13-27(38)32-19-6-2-5-18(29)11-19/h2,5-6,11-12,14-15,17,21,37H,3-4,7-10,13,16H2,1H3,(H,32,38)(H2,30,31,33,34,35)/t21-/m1/s1
InChIKeySQYOZDZCDXQDRZ-OAQYLSRUSA-N
XLogP3.65
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10311867) is N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is SQYOZDZCDXQDRZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-39-24-14-22-23(15-25(24)40-10-4-9-36-8-3-7-21(36)16-37)30-17-31-28(22)33-26-12-20(34-35-26)13-27(38)32-19-6-2-5-18(29)11-19/h2,5-6,11-12,14-15,17,21,37H,3-4,7-10,13,16H2,1H3,(H,32,38)(H2,30,31,33,34,35)/t21-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 549.61 g/mol, XLogP of 3.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10311867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).