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

C17H27N5O6S2 — CID 175749118

IUPAC2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid
SMILESCc1cc(NC2CCN(CC(S(=O)(=O)O)S(=O)(=O)O)CC2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C17H27N5O6S2/c1-11(2)14-9-18-22-15(8-12(3)19-17(14)22)20-13-4-6-21(7-5-13)10-16(29(23,24)25)30(26,27)28/h8-9,11,13,16,20H,4-7,10H2,1-3H3,(H,23,24,25)(H,26,27,28)
InChIKeyBHJXPJXSMXBQEQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.14
Rot. Bonds7

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

2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid (PubChem CID 175749118) has the molecular formula C17H27N5O6S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid.

Molecular Properties

Compound Name2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid
PubChem CID175749118
Molecular FormulaC17H27N5O6S2
Molecular Weight461.57 g/mol
Exact Mass461.14
IUPAC Name2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid
SMILESCc1cc(NC2CCN(CC(S(=O)(=O)O)S(=O)(=O)O)CC2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C17H27N5O6S2/c1-11(2)14-9-18-22-15(8-12(3)19-17(14)22)20-13-4-6-21(7-5-13)10-16(29(23,24)25)30(26,27)28/h8-9,11,13,16,20H,4-7,10H2,1-3H3,(H,23,24,25)(H,26,27,28)
InChIKeyBHJXPJXSMXBQEQ-UHFFFAOYSA-N
XLogP1.14
TPSA154.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid?
The IUPAC name of 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) is 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid.
What is the SMILES notation for 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid?
The canonical SMILES for 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid is Cc1cc(NC2CCN(CC(S(=O)(=O)O)S(=O)(=O)O)CC2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid?
The InChIKey is BHJXPJXSMXBQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O6S2/c1-11(2)14-9-18-22-15(8-12(3)19-17(14)22)20-13-4-6-21(7-5-13)10-16(29(23,24)25)30(26,27)28/h8-9,11,13,16,20H,4-7,10H2,1-3H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid?
2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid has a molecular weight of 461.57 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]ethane-1,1-disulfonic acid is sourced from PubChem (CID 175749118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).