tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H31N5O4 — CID 137018261

IUPACtert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESC[C@H]1CCCN1C(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C22H31N5O4/c1-14-6-5-9-26(14)20(29)16-13-23-27-17(12-18(28)24-19(16)27)15-7-10-25(11-8-15)21(30)31-22(2,3)4/h12-15H,5-11H2,1-4H3,(H,24,28)/t14-/m0/s1
InChIKeyUSDYOYHNSAJGNZ-AWEZNQCLSA-N
MW429.52 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018261) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018261
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nametert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESC[C@H]1CCCN1C(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C22H31N5O4/c1-14-6-5-9-26(14)20(29)16-13-23-27-17(12-18(28)24-19(16)27)15-7-10-25(11-8-15)21(30)31-22(2,3)4/h12-15H,5-11H2,1-4H3,(H,24,28)/t14-/m0/s1
InChIKeyUSDYOYHNSAJGNZ-AWEZNQCLSA-N
XLogP2.76
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate 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

US10118930, Example 452
CID 137018609
US10118930, Example 101
CID 137018280
US10118930, Example 103
CID 137018571
US10118930, Example 326
CID 137018650
US10118930, Example 362
CID 137018668
US10118930, Example 51
CID 137018245
US10118930, Example 83
CID 137018276
US10118930, Example 82
CID 137018277
US10118930, Example 100
CID 137018279
US10118930, Example 98
CID 137018284
US10118930, Example 99
CID 137018285
US10118930, Example 19
CID 137018318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018261) is tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is C[C@H]1CCCN1C(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.
What is the InChIKey of tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is USDYOYHNSAJGNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-14-6-5-9-26(14)20(29)16-13-23-27-17(12-18(28)24-19(16)27)15-7-10-25(11-8-15)21(30)31-22(2,3)4/h12-15H,5-11H2,1-4H3,(H,24,28)/t14-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).