(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide

C32H43N14O+ — CID 91328458

IUPAC(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide
SMILESCC(=C1N=C(N)C=C([C@H]2CCCNC2)N1)c1cn(N(C)C(=O)[C@@H]2CC[C@H](c3cc(N)n4ncc(-c5cnn(C)c5)c4n3)CN2)[n+](C)c1
InChIInChI=1S/C32H43N14O/c1-19(30-39-26(10-28(33)41-30)20-6-5-9-35-12-20)23-17-43(3)45(18-23)44(4)32(47)25-8-7-21(13-36-25)27-11-29(34)46-31(40-27)24(15-38-46)22-14-37-42(2)16-22/h10-11,14-18,20-21,25,35-36,39H,5-9,12-13,34H2,1-4H3,(H2,33,41)/q+1/t20-,21-,25-/m0/s1
InChIKeyWNNGZCFXOQYSBM-WATLYSKOSA-N
MW639.79 g/mol
LogP0.50
Rot. Bonds6

About (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide

(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide (PubChem CID 91328458) has the molecular formula C32H43N14O+ and a molecular weight of 639.79 g/mol. Its IUPAC name is (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide
PubChem CID91328458
Molecular FormulaC32H43N14O+
Molecular Weight639.79 g/mol
Exact Mass639.37
IUPAC Name(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide
SMILESCC(=C1N=C(N)C=C([C@H]2CCCNC2)N1)c1cn(N(C)C(=O)[C@@H]2CC[C@H](c3cc(N)n4ncc(-c5cnn(C)c5)c4n3)CN2)[n+](C)c1
InChIInChI=1S/C32H43N14O/c1-19(30-39-26(10-28(33)41-30)20-6-5-9-35-12-20)23-17-43(3)45(18-23)44(4)32(47)25-8-7-21(13-36-25)27-11-29(34)46-31(40-27)24(15-38-46)22-14-37-42(2)16-22/h10-11,14-18,20-21,25,35-36,39H,5-9,12-13,34H2,1-4H3,(H2,33,41)/q+1/t20-,21-,25-/m0/s1
InChIKeyWNNGZCFXOQYSBM-WATLYSKOSA-N
XLogP0.50
TPSA177.62 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide with MolForge

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Related Compounds

US10189836, Example 66
CID 129269791
2-(4-fluorophenyl)-N-methyl-2-[(5-methyl-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]acetamide
CID 168277952
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-N-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53323332
US10189836, Example 51
CID 129269789
US10189836, Example 64
CID 129269793
US10189836, Example 35
CID 129269852
(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide
CID 138491311
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide
CID 138500055
US10544143, Example 539
CID 138686267
US10544143, Example 922
CID 138686339
US10544143, Example 853
CID 138686404
US10544143, Example 145
CID 138686405

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide?
The IUPAC name of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide (CID 91328458) is (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide is CC(=C1N=C(N)C=C([C@H]2CCCNC2)N1)c1cn(N(C)C(=O)[C@@H]2CC[C@H](c3cc(N)n4ncc(-c5cnn(C)c5)c4n3)CN2)[n+](C)c1.
What is the InChIKey of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide?
The InChIKey is WNNGZCFXOQYSBM-WATLYSKOSA-N. The full InChI is InChI=1S/C32H43N14O/c1-19(30-39-26(10-28(33)41-30)20-6-5-9-35-12-20)23-17-43(3)45(18-23)44(4)32(47)25-8-7-21(13-36-25)27-11-29(34)46-31(40-27)24(15-38-46)22-14-37-42(2)16-22/h10-11,14-18,20-21,25,35-36,39H,5-9,12-13,34H2,1-4H3,(H2,33,41)/q+1/t20-,21-,25-/m0/s1.
What are the key properties of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide?
(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide has a molecular weight of 639.79 g/mol, XLogP of 0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-[1-[4-amino-6-[(3S)-piperidin-3-yl]-1H-pyrimidin-2-ylidene]ethyl]-2-methylpyrazol-2-ium-1-yl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 91328458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).