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

C28H32FN7O4 — CID 11330284

IUPACN-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIInChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(35)17-37)30-18-31-28(23)34-21-14-32-36(15-21)16-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34)/t22-/m1/s1
InChIKeyACDXDLIQFJBPHN-JOCHJYFZSA-N
MW549.61 g/mol
LogP3.58
Rot. Bonds12

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

N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11330284) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
PubChem CID11330284
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC NameN-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIInChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(35)17-37)30-18-31-28(23)34-21-14-32-36(15-21)16-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34)/t22-/m1/s1
InChIKeyACDXDLIQFJBPHN-JOCHJYFZSA-N
XLogP3.58
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

Zd-4190
CID 5329032
Pyrazoloquinazoline deriv., 25
CID 9958417
Pyrazoloquinazoline deriv., 24
CID 10128386
Pyrazoloquinazoline deriv., 20
CID 10153234
n-(2,3-Difluorophenyl)-2-{3-[(7-{3-[(2r)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1h-pyrazol-5-yl}acetamide
CID 10175126
Pyrazoloquinazoline deriv., 11
CID 10196735
N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(2-methylpropyl)amino]propoxy}-6-methoxyquinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 10196758
2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 10239608
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10239769
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10239873
N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(propyl)amino]propoxy}-6-methoxyquinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 10239891
Pyrazoloquinazoline deriv., 21
CID 10289802

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11330284) is N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@@H]1CO.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is ACDXDLIQFJBPHN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(35)17-37)30-18-31-28(23)34-21-14-32-36(15-21)16-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34)/t22-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 549.61 g/mol, XLogP of 3.58, 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-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11330284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).