tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate

C20H24ClN7O2 — CID 134327843

IUPACtert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCN1CCN(c2ncc(-c3nn(C(=O)OC(C)(C)C)c4cnc(Cl)cc34)cn2)CC1
InChIInChI=1S/C20H24ClN7O2/c1-20(2,3)30-19(29)28-15-12-22-16(21)9-14(15)17(25-28)13-10-23-18(24-11-13)27-7-5-26(4)6-8-27/h9-12H,5-8H2,1-4H3
InChIKeyLPXUEDYFWMRGTP-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 134327843) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
PubChem CID134327843
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC Nametert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCN1CCN(c2ncc(-c3nn(C(=O)OC(C)(C)C)c4cnc(Cl)cc34)cn2)CC1
InChIInChI=1S/C20H24ClN7O2/c1-20(2,3)30-19(29)28-15-12-22-16(21)9-14(15)17(25-28)13-10-23-18(24-11-13)27-7-5-26(4)6-8-27/h9-12H,5-8H2,1-4H3
InChIKeyLPXUEDYFWMRGTP-UHFFFAOYSA-N
XLogP3.08
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate with MolForge

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Related Compounds

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CID 134345880
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
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CID 58455944
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CID 134327693
tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 150337997
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate (CID 134327843) is tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate is CN1CCN(c2ncc(-c3nn(C(=O)OC(C)(C)C)c4cnc(Cl)cc34)cn2)CC1.
What is the InChIKey of tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The InChIKey is LPXUEDYFWMRGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-20(2,3)30-19(29)28-15-12-22-16(21)9-14(15)17(25-28)13-10-23-18(24-11-13)27-7-5-26(4)6-8-27/h9-12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 429.91 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 134327843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).