N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide

C23H29BrN6O2 — CID 159811627

IUPACN-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCCC[C@H](CCO)Nc1cc(NCc2ccc(NC(=O)C3CC3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C23H29BrN6O2/c1-2-3-17(10-11-31)27-20-12-21(30-22(29-20)19(24)14-26-30)25-13-15-4-8-18(9-5-15)28-23(32)16-6-7-16/h4-5,8-9,12,14,16-17,25,31H,2-3,6-7,10-11,13H2,1H3,(H,27,29)(H,28,32)/t17-/m1/s1
InChIKeyNLCFOVBVUHNHNC-QGZVFWFLSA-N
MW501.43 g/mol
LogP4.42
Rot. Bonds11

About N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 159811627) has the molecular formula C23H29BrN6O2 and a molecular weight of 501.43 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
PubChem CID159811627
Molecular FormulaC23H29BrN6O2
Molecular Weight501.43 g/mol
Exact Mass500.15
IUPAC NameN-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCCC[C@H](CCO)Nc1cc(NCc2ccc(NC(=O)C3CC3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C23H29BrN6O2/c1-2-3-17(10-11-31)27-20-12-21(30-22(29-20)19(24)14-26-30)25-13-15-4-8-18(9-5-15)28-23(32)16-6-7-16/h4-5,8-9,12,14,16-17,25,31H,2-3,6-7,10-11,13H2,1H3,(H,27,29)(H,28,32)/t17-/m1/s1
InChIKeyNLCFOVBVUHNHNC-QGZVFWFLSA-N
XLogP4.42
TPSA103.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[4-[[[3-bromo-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 58830526
N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 147303253
(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol
CID 58812673
2-[[3-bromo-7-[[4-(methylamino)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 143090038
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
CID 89298178
CID 89298178
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 158863660
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
CID 21068149
CID 89298208
CID 89298208
CID 89298176
CID 89298176
7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 163513531

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 159811627) is N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide is CCC[C@H](CCO)Nc1cc(NCc2ccc(NC(=O)C3CC3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is NLCFOVBVUHNHNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29BrN6O2/c1-2-3-17(10-11-31)27-20-12-21(30-22(29-20)19(24)14-26-30)25-13-15-4-8-18(9-5-15)28-23(32)16-6-7-16/h4-5,8-9,12,14,16-17,25,31H,2-3,6-7,10-11,13H2,1H3,(H,27,29)(H,28,32)/t17-/m1/s1.
What are the key properties of N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 501.43 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 159811627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).