tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate

C27H36N8O3S — CID 10053340

IUPACtert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C27H36N8O3S/c1-6-24(36)28-18-7-9-20(10-8-18)39-25-31-21(30-22-15-17(2)33-34-22)16-23(32-25)35-13-11-19(12-14-35)29-26(37)38-27(3,4)5/h7-10,15-16,19H,6,11-14H2,1-5H3,(H,28,36)(H,29,37)(H2,30,31,32,33,34)
InChIKeyYTJZPZAWALWNGB-UHFFFAOYSA-N
MW552.71 g/mol
LogP5.24
Rot. Bonds8

About tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 10053340) has the molecular formula C27H36N8O3S and a molecular weight of 552.71 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate
PubChem CID10053340
Molecular FormulaC27H36N8O3S
Molecular Weight552.71 g/mol
Exact Mass552.26
IUPAC Nametert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C27H36N8O3S/c1-6-24(36)28-18-7-9-20(10-8-18)39-25-31-21(30-22-15-17(2)33-34-22)16-23(32-25)35-13-11-19(12-14-35)29-26(37)38-27(3,4)5/h7-10,15-16,19H,6,11-14H2,1-5H3,(H,28,36)(H,29,37)(H2,30,31,32,33,34)
InChIKeyYTJZPZAWALWNGB-UHFFFAOYSA-N
XLogP5.24
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate (CID 10053340) is tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is YTJZPZAWALWNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3S/c1-6-24(36)28-18-7-9-20(10-8-18)39-25-31-21(30-22-15-17(2)33-34-22)16-23(32-25)35-13-11-19(12-14-35)29-26(37)38-27(3,4)5/h7-10,15-16,19H,6,11-14H2,1-5H3,(H,28,36)(H,29,37)(H2,30,31,32,33,34).
What are the key properties of tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 552.71 g/mol, XLogP of 5.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(propanoylamino)phenyl]sulfanylpyrimidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 10053340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).