N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide

C28H22FN7O2 — CID 59325569

IUPACN-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide
SMILESC#Cc1ccc2nc(Nc3cc(OCCNC(=O)c4ncccc4F)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C28H22FN7O2/c1-3-18-6-7-25-20(11-18)15-32-28(35-25)34-22-12-19(21-16-33-36(2)17-21)13-23(14-22)38-10-9-31-27(37)26-24(29)5-4-8-30-26/h1,4-8,11-17H,9-10H2,2H3,(H,31,37)(H,32,34,35)
InChIKeySKSMBJFTTFPWKW-UHFFFAOYSA-N
MW507.53 g/mol
LogP4.10
Rot. Bonds8

About N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide

N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide (PubChem CID 59325569) has the molecular formula C28H22FN7O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide
PubChem CID59325569
Molecular FormulaC28H22FN7O2
Molecular Weight507.53 g/mol
Exact Mass507.18
IUPAC NameN-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide
SMILESC#Cc1ccc2nc(Nc3cc(OCCNC(=O)c4ncccc4F)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C28H22FN7O2/c1-3-18-6-7-25-20(11-18)15-32-28(35-25)34-22-12-19(21-16-33-36(2)17-21)13-23(14-22)38-10-9-31-27(37)26-24(29)5-4-8-30-26/h1,4-8,11-17H,9-10H2,2H3,(H,31,37)(H,32,34,35)
InChIKeySKSMBJFTTFPWKW-UHFFFAOYSA-N
XLogP4.10
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide?
The IUPAC name of N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide (CID 59325569) is N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide is C#Cc1ccc2nc(Nc3cc(OCCNC(=O)c4ncccc4F)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide?
The InChIKey is SKSMBJFTTFPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O2/c1-3-18-6-7-25-20(11-18)15-32-28(35-25)34-22-12-19(21-16-33-36(2)17-21)13-23(14-22)38-10-9-31-27(37)26-24(29)5-4-8-30-26/h1,4-8,11-17H,9-10H2,2H3,(H,31,37)(H,32,34,35).
What are the key properties of N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide?
N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 59325569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).