(E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine

C19H24N8O — CID 121399950

IUPAC(E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine
SMILESC=Nc1cc([C@H]2CC[C@@H](/C(C)=N/OC)NC2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C19H24N8O/c1-12(25-28-4)16-6-5-13(8-21-16)17-7-18(20-2)27-19(24-17)15(10-23-27)14-9-22-26(3)11-14/h7,9-11,13,16,21H,2,5-6,8H2,1,3-4H3/b25-12+/t13-,16-/m0/s1
InChIKeySEBMOZQUNZVDDO-PXGVHXGZSA-N
MW380.46 g/mol
LogP2.32
Rot. Bonds5

About (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine

(E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine (PubChem CID 121399950) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine
PubChem CID121399950
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name(E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine
SMILESC=Nc1cc([C@H]2CC[C@@H](/C(C)=N/OC)NC2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C19H24N8O/c1-12(25-28-4)16-6-5-13(8-21-16)17-7-18(20-2)27-19(24-17)15(10-23-27)14-9-22-26(3)11-14/h7,9-11,13,16,21H,2,5-6,8H2,1,3-4H3/b25-12+/t13-,16-/m0/s1
InChIKeySEBMOZQUNZVDDO-PXGVHXGZSA-N
XLogP2.32
TPSA93.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine
CID 24821564
5-[(3S,6S)-6-(methoxymethyl)piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24821630
tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 90920123
tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate
CID 90724227
5-(4-ethylcyclohexyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58364603
5-[4-(aminomethyl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58364656
4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylcyclohexane-1-carboxamide
CID 58364790
5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118131980
methyl 5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
CID 58173554
3-(1-methylpyrazol-4-yl)-5-[(3R)-3-(propan-2-ylamino)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 24821169
[(2R,3S)-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 24821482
3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24822346

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine?
The IUPAC name of (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine (CID 121399950) is (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine.
What is the SMILES notation for (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine?
The canonical SMILES for (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine is C=Nc1cc([C@H]2CC[C@@H](/C(C)=N/OC)NC2)nc2c(-c3cnn(C)c3)cnn12.
What is the InChIKey of (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine?
The InChIKey is SEBMOZQUNZVDDO-PXGVHXGZSA-N. The full InChI is InChI=1S/C19H24N8O/c1-12(25-28-4)16-6-5-13(8-21-16)17-7-18(20-2)27-19(24-17)15(10-23-27)14-9-22-26(3)11-14/h7,9-11,13,16,21H,2,5-6,8H2,1,3-4H3/b25-12+/t13-,16-/m0/s1.
What are the key properties of (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine?
(E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine has a molecular weight of 380.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[(2S,5S)-5-[7-(methylideneamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanimine is sourced from PubChem (CID 121399950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).