6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one

C23H21N9O — CID 57498060

IUPAC6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3ncc(Nc4ccccc4)c(Nc4cc(C5CC5)[nH]n4)n3)ccc12
InChIInChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31)
InChIKeyIDHDCLHNVFXALQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.48
Rot. Bonds7

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

6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 57498060) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one
PubChem CID57498060
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3ncc(Nc4ccccc4)c(Nc4cc(C5CC5)[nH]n4)n3)ccc12
InChIInChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31)
InChIKeyIDHDCLHNVFXALQ-UHFFFAOYSA-N
XLogP4.48
TPSA139.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one (CID 57498060) is 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Nc3ncc(Nc4ccccc4)c(Nc4cc(C5CC5)[nH]n4)n3)ccc12.
What is the InChIKey of 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is IDHDCLHNVFXALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31).
What are the key properties of 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one?
6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 439.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-anilino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 57498060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).