(NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine

C33H43N16O+ — CID 58837308

IUPAC(NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-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(-c4cn(NC[C@@H]5CC[C@H](c6cc(N)n7ncc(-c8cnn(C)c8)c7n6)CN5)[n+](C)c4)c3n2)CN1
InChIInChI=1S/C33H42N16O/c1-19(44-50)27-7-5-21(11-37-27)29-9-31(35)49-33(43-29)26(15-41-49)23-17-46(3)47(18-23)39-13-24-6-4-20(10-36-24)28-8-30(34)48-32(42-28)25(14-40-48)22-12-38-45(2)16-22/h8-9,12,14-18,20-21,24,27,36-37,39H,4-7,10-11,13,34-35H2,1-3H3/p+1/b44-19+/t20-,21-,24-,27-/m0/s1
InChIKeyHIFKKELLKQIVOC-BIAYCGFBSA-O
MW679.82 g/mol
LogP1.39
Rot. Bonds8

About (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine

(NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine (PubChem CID 58837308) has the molecular formula C33H43N16O+ and a molecular weight of 679.82 g/mol. Its IUPAC name is (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-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-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine
PubChem CID58837308
Molecular FormulaC33H43N16O+
Molecular Weight679.82 g/mol
Exact Mass679.38
IUPAC Name(NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-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(-c4cn(NC[C@@H]5CC[C@H](c6cc(N)n7ncc(-c8cnn(C)c8)c7n6)CN5)[n+](C)c4)c3n2)CN1
InChIInChI=1S/C33H42N16O/c1-19(44-50)27-7-5-21(11-37-27)29-9-31(35)49-33(43-29)26(15-41-49)23-17-46(3)47(18-23)39-13-24-6-4-20(10-36-24)28-8-30(34)48-32(42-28)25(14-40-48)22-12-38-45(2)16-22/h8-9,12,14-18,20-21,24,27,36-37,39H,4-7,10-11,13,34-35H2,1-3H3/p+1/b44-19+/t20-,21-,24-,27-/m0/s1
InChIKeyHIFKKELLKQIVOC-BIAYCGFBSA-O
XLogP1.39
TPSA207.73 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224162
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224368
3,6-bis(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224372
N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53319427
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-N-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53323332
N-[[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137034068
N-propan-2-yl-5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 137034209
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
CID 137116975
US11459329, Example 50
CID 166177844
N-(1-ethyl-1H-pyrazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24824678
US10544143, Example 73
CID 138686806
US10544143, Example 48
CID 138686945

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-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-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine (CID 58837308) is (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-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-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-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-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-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(-c4cn(NC[C@@H]5CC[C@H](c6cc(N)n7ncc(-c8cnn(C)c8)c7n6)CN5)[n+](C)c4)c3n2)CN1.
What is the InChIKey of (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine?
The InChIKey is HIFKKELLKQIVOC-BIAYCGFBSA-O. The full InChI is InChI=1S/C33H42N16O/c1-19(44-50)27-7-5-21(11-37-27)29-9-31(35)49-33(43-29)26(15-41-49)23-17-46(3)47(18-23)39-13-24-6-4-20(10-36-24)28-8-30(34)48-32(42-28)25(14-40-48)22-12-38-45(2)16-22/h8-9,12,14-18,20-21,24,27,36-37,39H,4-7,10-11,13,34-35H2,1-3H3/p+1/b44-19+/t20-,21-,24-,27-/m0/s1.
What are the key properties of (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine has a molecular weight of 679.82 g/mol, XLogP of 1.39, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 58837308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).