tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate

C22H26BrN7O2 — CID 11569591

IUPACtert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C22H26BrN7O2/c1-22(2,3)32-21(31)25-11-13-4-8-15(9-5-13)26-20-24-12-16(23)19(28-20)27-18-10-17(29-30-18)14-6-7-14/h4-5,8-10,12,14H,6-7,11H2,1-3H3,(H,25,31)(H3,24,26,27,28,29,30)
InChIKeyFGGYPLMBVBYAIL-UHFFFAOYSA-N
MW500.40 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 11569591) has the molecular formula C22H26BrN7O2 and a molecular weight of 500.40 g/mol. Its IUPAC name is tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
PubChem CID11569591
Molecular FormulaC22H26BrN7O2
Molecular Weight500.40 g/mol
Exact Mass499.13
IUPAC Nametert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C22H26BrN7O2/c1-22(2,3)32-21(31)25-11-13-4-8-15(9-5-13)26-20-24-12-16(23)19(28-20)27-18-10-17(29-30-18)14-6-7-14/h4-5,8-10,12,14H,6-7,11H2,1-3H3,(H,25,31)(H3,24,26,27,28,29,30)
InChIKeyFGGYPLMBVBYAIL-UHFFFAOYSA-N
XLogP5.35
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate (CID 11569591) is tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is FGGYPLMBVBYAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN7O2/c1-22(2,3)32-21(31)25-11-13-4-8-15(9-5-13)26-20-24-12-16(23)19(28-20)27-18-10-17(29-30-18)14-6-7-14/h4-5,8-10,12,14H,6-7,11H2,1-3H3,(H,25,31)(H3,24,26,27,28,29,30).
What are the key properties of tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 500.40 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 11569591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).