(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

C17H22N8O — CID 24821564

IUPAC(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
SMILESC/C(=N\O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1
InChIInChI=1S/C17H22N8O/c1-10(23-26)14-4-3-11(6-19-14)15-5-16(18)25-17(22-15)13(8-21-25)12-7-20-24(2)9-12/h5,7-9,11,14,19,26H,3-4,6,18H2,1-2H3/b23-10+/t11-,14-/m0/s1
InChIKeyCITIBKKYQZOGBM-WFPZNFDASA-N
MW354.42 g/mol
LogP1.40
Rot. Bonds3

About (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

(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 (PubChem CID 24821564) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24821564
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name(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
SMILESC/C(=N\O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1
InChIInChI=1S/C17H22N8O/c1-10(23-26)14-4-3-11(6-19-14)15-5-16(18)25-17(22-15)13(8-21-25)12-7-20-24(2)9-12/h5,7-9,11,14,19,26H,3-4,6,18H2,1-2H3/b23-10+/t11-,14-/m0/s1
InChIKeyCITIBKKYQZOGBM-WFPZNFDASA-N
XLogP1.40
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=N\O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1.
What is the InChIKey of (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?
The InChIKey is CITIBKKYQZOGBM-WFPZNFDASA-N. The full InChI is InChI=1S/C17H22N8O/c1-10(23-26)14-4-3-11(6-19-14)15-5-16(18)25-17(22-15)13(8-21-25)12-7-20-24(2)9-12/h5,7-9,11,14,19,26H,3-4,6,18H2,1-2H3/b23-10+/t11-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.42 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24821564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).