6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

C28H23IN8O — CID 89337900

IUPAC6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3nc(Nc4cc(C5CC5)[nH]n4)c4cc(-c5ccccc5CI)ccc4n3)ccc12
InChIInChI=1S/C28H23IN8O/c29-14-17-3-1-2-4-19(17)16-7-10-22-21(11-16)26(32-25-13-23(34-36-25)15-5-6-15)33-28(31-22)30-18-8-9-20-24(12-18)35-37-27(20)38/h1-4,7-13,15H,5-6,14H2,(H2,35,37,38)(H3,30,31,32,33,34,36)
InChIKeyDHGDMLUZTKOGKJ-UHFFFAOYSA-N
MW614.45 g/mol
LogP6.49
Rot. Bonds7

About 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 89337900) has the molecular formula C28H23IN8O and a molecular weight of 614.45 g/mol. Its IUPAC name is 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
PubChem CID89337900
Molecular FormulaC28H23IN8O
Molecular Weight614.45 g/mol
Exact Mass614.10
IUPAC Name6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3nc(Nc4cc(C5CC5)[nH]n4)c4cc(-c5ccccc5CI)ccc4n3)ccc12
InChIInChI=1S/C28H23IN8O/c29-14-17-3-1-2-4-19(17)16-7-10-22-21(11-16)26(32-25-13-23(34-36-25)15-5-6-15)33-28(31-22)30-18-8-9-20-24(12-18)35-37-27(20)38/h1-4,7-13,15H,5-6,14H2,(H2,35,37,38)(H3,30,31,32,33,34,36)
InChIKeyDHGDMLUZTKOGKJ-UHFFFAOYSA-N
XLogP6.49
TPSA127.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (CID 89337900) is 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Nc3nc(Nc4cc(C5CC5)[nH]n4)c4cc(-c5ccccc5CI)ccc4n3)ccc12.
What is the InChIKey of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is DHGDMLUZTKOGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23IN8O/c29-14-17-3-1-2-4-19(17)16-7-10-22-21(11-16)26(32-25-13-23(34-36-25)15-5-6-15)33-28(31-22)30-18-8-9-20-24(12-18)35-37-27(20)38/h1-4,7-13,15H,5-6,14H2,(H2,35,37,38)(H3,30,31,32,33,34,36).
What are the key properties of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 614.45 g/mol, XLogP of 6.49, 7 rotatable bonds, 5 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]-6-[2-(iodomethyl)phenyl]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 89337900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).