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

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

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Related Compounds

CID 50898364
CID 50898364
CID 59757919
CID 59757919
CID 50943451
CID 50943451
CID 58169151
CID 58169151
CID 70792469
CID 70792469
CID 90243451
CID 90243451
CID 144136505
CID 144136505
CID 159086143
CID 159086143
CID 144136506
CID 144136506
CID 50942857
CID 50942857
CID 50942858
CID 50942858
CID 50943289
CID 50943289

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).