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

C20H23ClN6O2S — CID 58169159

IUPACtert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C20H23ClN6O2S/c1-20(2,3)29-19(28)23-9-12-6-7-15(30-12)18-22-10-13(21)17(25-18)24-16-8-14(26-27-16)11-4-5-11/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,28)(H2,22,24,25,26,27)
InChIKeyZRSJPMUCOHXBQY-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.23
Rot. Bonds6

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

tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate (PubChem CID 58169159) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate
PubChem CID58169159
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Nametert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C20H23ClN6O2S/c1-20(2,3)29-19(28)23-9-12-6-7-15(30-12)18-22-10-13(21)17(25-18)24-16-8-14(26-27-16)11-4-5-11/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,28)(H2,22,24,25,26,27)
InChIKeyZRSJPMUCOHXBQY-UHFFFAOYSA-N
XLogP5.23
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate (CID 58169159) is tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
The InChIKey is ZRSJPMUCOHXBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-20(2,3)29-19(28)23-9-12-6-7-15(30-12)18-22-10-13(21)17(25-18)24-16-8-14(26-27-16)11-4-5-11/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,28)(H2,22,24,25,26,27).
What are the key properties of tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate has a molecular weight of 446.96 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 58169159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).