tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C24H29N7O5 — CID 137018576

IUPACtert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)Cc4ccccn4)cnn23)CC1
InChIInChI=1S/C24H29N7O5/c1-24(2,3)36-23(35)30-10-7-15(8-11-30)18-13-19(32)27-21-17(14-26-31(18)21)22(34)29-28-20(33)12-16-6-4-5-9-25-16/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,32)(H,28,33)(H,29,34)
InChIKeyIRGHHHHBZBYSMZ-UHFFFAOYSA-N
MW495.54 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018576) has the molecular formula C24H29N7O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018576
Molecular FormulaC24H29N7O5
Molecular Weight495.54 g/mol
Exact Mass495.22
IUPAC Nametert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)Cc4ccccn4)cnn23)CC1
InChIInChI=1S/C24H29N7O5/c1-24(2,3)36-23(35)30-10-7-15(8-11-30)18-13-19(32)27-21-17(14-26-31(18)21)22(34)29-28-20(33)12-16-6-4-5-9-25-16/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,32)(H,28,33)(H,29,34)
InChIKeyIRGHHHHBZBYSMZ-UHFFFAOYSA-N
XLogP1.54
TPSA150.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018466
tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025818
tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025959
tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025879
tert-butyl 4-[3-(methylidenecarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018335
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CID 157365108
tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137251669
tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-piperidin-1-ylacetamide
CID 145075487
tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-6-yl)piperidine-1-carboxylate
CID 136962650
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl 4-[2-oxo-10-(pyridine-2-carbonylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053819
tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018576) is tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)Cc4ccccn4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is IRGHHHHBZBYSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5/c1-24(2,3)36-23(35)30-10-7-15(8-11-30)18-13-19(32)27-21-17(14-26-31(18)21)22(34)29-28-20(33)12-16-6-4-5-9-25-16/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,32)(H,28,33)(H,29,34).
What are the key properties of tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).