6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

C21H16FN7OS — CID 58936206

IUPAC6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Sc3nc(Nc4cc(C5CC5)[nH]n4)c4cccc(F)c4n3)ccc12
InChIInChI=1S/C21H16FN7OS/c22-14-3-1-2-13-18(14)24-21(31-11-6-7-12-16(8-11)27-29-20(12)30)25-19(13)23-17-9-15(26-28-17)10-4-5-10/h1-3,6-10H,4-5H2,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyYENDLUDJYMWZJO-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.43
Rot. Bonds5

About 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58936206) has the molecular formula C21H16FN7OS and a molecular weight of 433.47 g/mol. Its IUPAC name is 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58936206
Molecular FormulaC21H16FN7OS
Molecular Weight433.47 g/mol
Exact Mass433.11
IUPAC Name6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Sc3nc(Nc4cc(C5CC5)[nH]n4)c4cccc(F)c4n3)ccc12
InChIInChI=1S/C21H16FN7OS/c22-14-3-1-2-13-18(14)24-21(31-11-6-7-12-16(8-11)27-29-20(12)30)25-19(13)23-17-9-15(26-28-17)10-4-5-10/h1-3,6-10H,4-5H2,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyYENDLUDJYMWZJO-UHFFFAOYSA-N
XLogP4.43
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58936206) is 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Sc3nc(Nc4cc(C5CC5)[nH]n4)c4cccc(F)c4n3)ccc12.
What is the InChIKey of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is YENDLUDJYMWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7OS/c22-14-3-1-2-13-18(14)24-21(31-11-6-7-12-16(8-11)27-29-20(12)30)25-19(13)23-17-9-15(26-28-17)10-4-5-10/h1-3,6-10H,4-5H2,(H2,27,29,30)(H2,23,24,25,26,28).
What are the key properties of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 433.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-fluoroquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).