tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate

C22H21ClN6O2 — CID 5327845

IUPACtert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C22H21ClN6O2/c1-22(2,3)31-21(30)27-15-9-7-13(8-10-15)18-17-19(24-12-25-20(17)29-28-18)26-16-6-4-5-14(23)11-16/h4-12H,1-3H3,(H,27,30)(H2,24,25,26,28,29)
InChIKeyFDHOXGIXMNBPSE-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate

tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate (PubChem CID 5327845) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
PubChem CID5327845
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Nametert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C22H21ClN6O2/c1-22(2,3)31-21(30)27-15-9-7-13(8-10-15)18-17-19(24-12-25-20(17)29-28-18)26-16-6-4-5-14(23)11-16/h4-12H,1-3H3,(H,27,30)(H2,24,25,26,28,29)
InChIKeyFDHOXGIXMNBPSE-UHFFFAOYSA-N
XLogP5.76
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate (CID 5327845) is tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate?
The InChIKey is FDHOXGIXMNBPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-22(2,3)31-21(30)27-15-9-7-13(8-10-15)18-17-19(24-12-25-20(17)29-28-18)26-16-6-4-5-14(23)11-16/h4-12H,1-3H3,(H,27,30)(H2,24,25,26,28,29).
What are the key properties of tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate?
tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate has a molecular weight of 436.90 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate is sourced from PubChem (CID 5327845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).