1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride

C17H30ClN5O7S2 — CID 175041070

IUPAC1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride
SMILESCc1cc(NC2CCN(C(CS(=O)(=O)O)S(=O)(=O)O)CC2)n2ncc(C(C)C)c2n1.Cl.O
InChIInChI=1S/C17H27N5O6S2.ClH.H2O/c1-11(2)14-9-18-22-15(8-12(3)19-17(14)22)20-13-4-6-21(7-5-13)16(30(26,27)28)10-29(23,24)25;;/h8-9,11,13,16,20H,4-7,10H2,1-3H3,(H,23,24,25)(H,26,27,28);1H;1H2
InChIKeyOLOOHFPSGRDGIB-UHFFFAOYSA-N
MW516.04 g/mol
LogP0.74
Rot. Bonds7

About 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride

1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride (PubChem CID 175041070) has the molecular formula C17H30ClN5O7S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride
PubChem CID175041070
Molecular FormulaC17H30ClN5O7S2
Molecular Weight516.04 g/mol
Exact Mass515.13
IUPAC Name1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride
SMILESCc1cc(NC2CCN(C(CS(=O)(=O)O)S(=O)(=O)O)CC2)n2ncc(C(C)C)c2n1.Cl.O
InChIInChI=1S/C17H27N5O6S2.ClH.H2O/c1-11(2)14-9-18-22-15(8-12(3)19-17(14)22)20-13-4-6-21(7-5-13)16(30(26,27)28)10-29(23,24)25;;/h8-9,11,13,16,20H,4-7,10H2,1-3H3,(H,23,24,25)(H,26,27,28);1H;1H2
InChIKeyOLOOHFPSGRDGIB-UHFFFAOYSA-N
XLogP0.74
TPSA185.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride with MolForge

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Related Compounds

2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid
CID 175749118
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate
CID 158071445
1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carbonyl]-N-pyrrolidin-3-ylcyclopropane-1-carboxamide
CID 171481422
N-cyclopropyl-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 126491418
4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylic acid
CID 156513507
(1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798628
(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 171798596
tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 154632187
piperidin-4-yl 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 163568736
N-cyclopropyl-4,8-di(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-amine
CID 156513284
azetidin-3-yl 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798562
N-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]methanesulfonamide
CID 56720652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride?
The IUPAC name of 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride (CID 175041070) is 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride.
What is the SMILES notation for 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride?
The canonical SMILES for 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride is Cc1cc(NC2CCN(C(CS(=O)(=O)O)S(=O)(=O)O)CC2)n2ncc(C(C)C)c2n1.Cl.O.
What is the InChIKey of 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride?
The InChIKey is OLOOHFPSGRDGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O6S2.ClH.H2O/c1-11(2)14-9-18-22-15(8-12(3)19-17(14)22)20-13-4-6-21(7-5-13)16(30(26,27)28)10-29(23,24)25;;/h8-9,11,13,16,20H,4-7,10H2,1-3H3,(H,23,24,25)(H,26,27,28);1H;1H2.
What are the key properties of 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride?
1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride has a molecular weight of 516.04 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,2-disulfonic acid;hydrate;hydrochloride is sourced from PubChem (CID 175041070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).