[1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate

C18H23BrN6O3 — CID 142871599

IUPAC[1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate
SMILESC=C/C(=C\N=C)OC=O.CNc1cc(N2CCCC2CO)nc2c(Br)cnn12
InChIInChI=1S/C12H16BrN5O.C6H7NO2/c1-14-10-5-11(17-4-2-3-8(17)7-19)16-12-9(13)6-15-18(10)12;1-3-6(4-7-2)9-5-8/h5-6,8,14,19H,2-4,7H2,1H3;3-5H,1-2H2/b;6-4+
InChIKeyXXCYTFYSWRJNJE-DVXCEAISSA-N
MW451.33 g/mol
LogP2.38
Rot. Bonds7

About [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate

[1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate (PubChem CID 142871599) has the molecular formula C18H23BrN6O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate.

Molecular Properties

Compound Name[1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate
PubChem CID142871599
Molecular FormulaC18H23BrN6O3
Molecular Weight451.33 g/mol
Exact Mass450.10
IUPAC Name[1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate
SMILESC=C/C(=C\N=C)OC=O.CNc1cc(N2CCCC2CO)nc2c(Br)cnn12
InChIInChI=1S/C12H16BrN5O.C6H7NO2/c1-14-10-5-11(17-4-2-3-8(17)7-19)16-12-9(13)6-15-18(10)12;1-3-6(4-7-2)9-5-8/h5-6,8,14,19H,2-4,7H2,1H3;3-5H,1-2H2/b;6-4+
InChIKeyXXCYTFYSWRJNJE-DVXCEAISSA-N
XLogP2.38
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-[[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate
CID 142871596
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
[(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 71187958
2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 90046008
N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 135369738
[1-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 157215602
[(2R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 122491334
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde
CID 87905612
2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol
CID 158781405
4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11533558
1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one
CID 22025913

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?
The IUPAC name of [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate (CID 142871599) is [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate.
What is the SMILES notation for [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?
The canonical SMILES for [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate is C=C/C(=C\N=C)OC=O.CNc1cc(N2CCCC2CO)nc2c(Br)cnn12.
What is the InChIKey of [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?
The InChIKey is XXCYTFYSWRJNJE-DVXCEAISSA-N. The full InChI is InChI=1S/C12H16BrN5O.C6H7NO2/c1-14-10-5-11(17-4-2-3-8(17)7-19)16-12-9(13)6-15-18(10)12;1-3-6(4-7-2)9-5-8/h5-6,8,14,19H,2-4,7H2,1H3;3-5H,1-2H2/b;6-4+.
What are the key properties of [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate?
[1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate has a molecular weight of 451.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl] formate is sourced from PubChem (CID 142871599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).