tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate

C28H36N8O3S — CID 10437880

IUPACtert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C28H36N8O3S/c1-5-25(37)29-19-8-10-20(11-9-19)40-26-31-22(30-23-16-21(33-34-23)18-6-7-18)17-24(32-26)35-12-14-36(15-13-35)27(38)39-28(2,3)4/h8-11,16-18H,5-7,12-15H2,1-4H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyVVQJLEUZKBKQEI-UHFFFAOYSA-N
MW564.72 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 10437880) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID10437880
Molecular FormulaC28H36N8O3S
Molecular Weight564.72 g/mol
Exact Mass564.26
IUPAC Nametert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C28H36N8O3S/c1-5-25(37)29-19-8-10-20(11-9-19)40-26-31-22(30-23-16-21(33-34-23)18-6-7-18)17-24(32-26)35-12-14-36(15-13-35)27(38)39-28(2,3)4/h8-11,16-18H,5-7,12-15H2,1-4H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyVVQJLEUZKBKQEI-UHFFFAOYSA-N
XLogP5.38
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate (CID 10437880) is tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VVQJLEUZKBKQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-5-25(37)29-19-8-10-20(11-9-19)40-26-31-22(30-23-16-21(33-34-23)18-6-7-18)17-24(32-26)35-12-14-36(15-13-35)27(38)39-28(2,3)4/h8-11,16-18H,5-7,12-15H2,1-4H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 564.72 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10437880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).