N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide

C27H31F2N7O4 — CID 90951284

IUPACN-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCC(C)Oc1cc(OCCCNCCO)cc2nc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncc12
InChIInChI=1S/C27H31F2N7O4/c1-17(2)40-24-12-19(39-10-4-7-30-8-9-37)11-23-20(24)14-31-27(35-23)33-18-13-32-36(15-18)16-25(38)34-22-6-3-5-21(28)26(22)29/h3,5-6,11-15,17,30,37H,4,7-10,16H2,1-2H3,(H,34,38)(H,31,33,35)
InChIKeyXYKCGUHUVVHUON-UHFFFAOYSA-N
MW555.59 g/mol
LogP3.62
Rot. Bonds14

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 90951284) has the molecular formula C27H31F2N7O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide
PubChem CID90951284
Molecular FormulaC27H31F2N7O4
Molecular Weight555.59 g/mol
Exact Mass555.24
IUPAC NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCC(C)Oc1cc(OCCCNCCO)cc2nc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncc12
InChIInChI=1S/C27H31F2N7O4/c1-17(2)40-24-12-19(39-10-4-7-30-8-9-37)11-23-20(24)14-31-27(35-23)33-18-13-32-36(15-18)16-25(38)34-22-6-3-5-21(28)26(22)29/h3,5-6,11-15,17,30,37H,4,7-10,16H2,1-2H3,(H,34,38)(H,31,33,35)
InChIKeyXYKCGUHUVVHUON-UHFFFAOYSA-N
XLogP3.62
TPSA135.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 53.62
H-Bond Donors ≤ 54
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-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide (CID 90951284) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide is CC(C)Oc1cc(OCCCNCCO)cc2nc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncc12.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is XYKCGUHUVVHUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O4/c1-17(2)40-24-12-19(39-10-4-7-30-8-9-37)11-23-20(24)14-31-27(35-23)33-18-13-32-36(15-18)16-25(38)34-22-6-3-5-21(28)26(22)29/h3,5-6,11-15,17,30,37H,4,7-10,16H2,1-2H3,(H,34,38)(H,31,33,35).
What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide?
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 555.59 g/mol, XLogP of 3.62, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(2-hydroxyethylamino)propoxy]-5-propan-2-yloxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 90951284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).