5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one

C21H22BrN5O — CID 21066407

IUPAC5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CNc3cc(C4CCCCC4)nc4c(Br)cnn34)ccc2N1
InChIInChI=1S/C21H22BrN5O/c22-16-12-24-27-19(10-18(26-21(16)27)14-4-2-1-3-5-14)23-11-13-6-7-17-15(8-13)9-20(28)25-17/h6-8,10,12,14,23H,1-5,9,11H2,(H,25,28)
InChIKeyRPLCCHGBWSXOSB-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.65
Rot. Bonds4

About 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one

5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one (PubChem CID 21066407) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one
PubChem CID21066407
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CNc3cc(C4CCCCC4)nc4c(Br)cnn34)ccc2N1
InChIInChI=1S/C21H22BrN5O/c22-16-12-24-27-19(10-18(26-21(16)27)14-4-2-1-3-5-14)23-11-13-6-7-17-15(8-13)9-20(28)25-17/h6-8,10,12,14,23H,1-5,9,11H2,(H,25,28)
InChIKeyRPLCCHGBWSXOSB-UHFFFAOYSA-N
XLogP4.65
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11395520
5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 21066405
N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090579
5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 160705404
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydroindol-2-one
CID 115148256
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
CID 21066194
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
4-[[[3-bromo-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
CID 23541181
7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 163513531
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89023521

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one (CID 21066407) is 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(CNc3cc(C4CCCCC4)nc4c(Br)cnn34)ccc2N1.
What is the InChIKey of 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one?
The InChIKey is RPLCCHGBWSXOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c22-16-12-24-27-19(10-18(26-21(16)27)14-4-2-1-3-5-14)23-11-13-6-7-17-15(8-13)9-20(28)25-17/h6-8,10,12,14,23H,1-5,9,11H2,(H,25,28).
What are the key properties of 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one?
5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one has a molecular weight of 440.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 21066407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).