tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

C20H20ClN5O3 — CID 139474960

IUPACtert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3nc(Cl)nc4c3COC4)cc2)cn1
InChIInChI=1S/C20H20ClN5O3/c1-20(2,3)29-19(27)26-9-13(8-22-26)12-4-6-14(7-5-12)23-17-15-10-28-11-16(15)24-18(21)25-17/h4-9H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyHWFNDMHFNQZABJ-UHFFFAOYSA-N
MW413.87 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 139474960) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID139474960
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Nametert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3nc(Cl)nc4c3COC4)cc2)cn1
InChIInChI=1S/C20H20ClN5O3/c1-20(2,3)29-19(27)26-9-13(8-22-26)12-4-6-14(7-5-12)23-17-15-10-28-11-16(15)24-18(21)25-17/h4-9H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyHWFNDMHFNQZABJ-UHFFFAOYSA-N
XLogP4.55
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 139475149
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CID 170116956
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 159958548
tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
CID 139474896
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tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
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3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
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tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (CID 139474960) is tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3nc(Cl)nc4c3COC4)cc2)cn1.
What is the InChIKey of tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is HWFNDMHFNQZABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-20(2,3)29-19(27)26-9-13(8-22-26)12-4-6-14(7-5-12)23-17-15-10-28-11-16(15)24-18(21)25-17/h4-9H,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 413.87 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 139474960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).