[(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate

C25H33N7O3 — CID 163427092

IUPAC[(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate
SMILESC=Cc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3COC(=O)[C@H](C)N)nc12
InChIInChI=1S/C25H33N7O3/c1-4-18-13-28-32-22(27-12-17-9-10-23(33)31(3)14-17)11-21(30-24(18)32)29-20-8-6-5-7-19(20)15-35-25(34)16(2)26/h4,9-11,13-14,16,19-20,27H,1,5-8,12,15,26H2,2-3H3,(H,29,30)/t16-,19-,20-/m0/s1
InChIKeyANLHBCJQFMBSTJ-VDGAXYAQSA-N
MW479.59 g/mol
LogP2.54
Rot. Bonds9

About [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate

[(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate (PubChem CID 163427092) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate
PubChem CID163427092
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name[(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate
SMILESC=Cc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3COC(=O)[C@H](C)N)nc12
InChIInChI=1S/C25H33N7O3/c1-4-18-13-28-32-22(27-12-17-9-10-23(33)31(3)14-17)11-21(30-24(18)32)29-20-8-6-5-7-19(20)15-35-25(34)16(2)26/h4,9-11,13-14,16,19-20,27H,1,5-8,12,15,26H2,2-3H3,(H,29,30)/t16-,19-,20-/m0/s1
InChIKeyANLHBCJQFMBSTJ-VDGAXYAQSA-N
XLogP2.54
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate with MolForge

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Related Compounds

[(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate
CID 71148194
[(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate
CID 71148293
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one
CID 143587239
(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
CID 118329747
5-[[[5-chloro-3-[3-[4-[[(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-oxo-1-pyridinyl]propyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
CID 143090320
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 157367955
N-[(4-aminophenyl)methyl]-5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 88986606
2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
CID 170358267
5-N-cyclohexyl-3-ethyl-7-N-[(1-methylbenzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;methanol;molecular hydrogen
CID 143090525
(2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexane-1-carboxamide;[(1R,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[1-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethyl (2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexane-1-carboxylate
CID 160974629
3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 161390291

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate (CID 163427092) is [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate is C=Cc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3COC(=O)[C@H](C)N)nc12.
What is the InChIKey of [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate?
The InChIKey is ANLHBCJQFMBSTJ-VDGAXYAQSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-4-18-13-28-32-22(27-12-17-9-10-23(33)31(3)14-17)11-21(30-24(18)32)29-20-8-6-5-7-19(20)15-35-25(34)16(2)26/h4,9-11,13-14,16,19-20,27H,1,5-8,12,15,26H2,2-3H3,(H,29,30)/t16-,19-,20-/m0/s1.
What are the key properties of [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate?
[(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate has a molecular weight of 479.59 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[3-ethenyl-7-[(1-methyl-6-oxo-3-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 163427092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).