2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C23H22N6O3S — CID 176755375

IUPAC2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3cnc(-n4cccn4)nc3)c12
InChIInChI=1S/C23H22N6O3S/c30-20(27-16-8-23(9-16)6-15(7-23)21(31)32)17-13-33-18-2-5-28(19(17)18)12-14-10-24-22(25-11-14)29-4-1-3-26-29/h1-5,10-11,13,15-16H,6-9,12H2,(H,27,30)(H,31,32)
InChIKeyRVIHEZLLRPNLRF-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.10
Rot. Bonds6

About 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 176755375) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID176755375
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3cnc(-n4cccn4)nc3)c12
InChIInChI=1S/C23H22N6O3S/c30-20(27-16-8-23(9-16)6-15(7-23)21(31)32)17-13-33-18-2-5-28(19(17)18)12-14-10-24-22(25-11-14)29-4-1-3-26-29/h1-5,10-11,13,15-16H,6-9,12H2,(H,27,30)(H,31,32)
InChIKeyRVIHEZLLRPNLRF-UHFFFAOYSA-N
XLogP3.10
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 176755375) is 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3cnc(-n4cccn4)nc3)c12.
What is the InChIKey of 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is RVIHEZLLRPNLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c30-20(27-16-8-23(9-16)6-15(7-23)21(31)32)17-13-33-18-2-5-28(19(17)18)12-14-10-24-22(25-11-14)29-4-1-3-26-29/h1-5,10-11,13,15-16H,6-9,12H2,(H,27,30)(H,31,32).
What are the key properties of 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 462.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 176755375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).