tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C21H30N6O3S — CID 165408430

IUPACtert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCSc1ncc(CNC(=O)C2(C#N)CC2)c(N2CCC(CNC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H30N6O3S/c1-20(2,3)30-19(29)25-9-14-5-8-27(12-14)16-15(11-24-18(26-16)31-4)10-23-17(28)21(13-22)6-7-21/h11,14H,5-10,12H2,1-4H3,(H,23,28)(H,25,29)
InChIKeyZJLQHICCICSYTC-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.47
Rot. Bonds7

About tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408430) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID165408430
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Nametert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCSc1ncc(CNC(=O)C2(C#N)CC2)c(N2CCC(CNC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H30N6O3S/c1-20(2,3)30-19(29)25-9-14-5-8-27(12-14)16-15(11-24-18(26-16)31-4)10-23-17(28)21(13-22)6-7-21/h11,14H,5-10,12H2,1-4H3,(H,23,28)(H,25,29)
InChIKeyZJLQHICCICSYTC-UHFFFAOYSA-N
XLogP2.47
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[[1-[2-(3-amino-5-fluoro-4-methylphenyl)-5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408447
tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408144
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408133
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 71648617
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408448
tert-butyl N-[[1-(4-chloro-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71634708
tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408475
tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
CID 91646940
tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408361
tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 99884489
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 71242125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408430) is tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is CSc1ncc(CNC(=O)C2(C#N)CC2)c(N2CCC(CNC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ZJLQHICCICSYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-20(2,3)30-19(29)25-9-14-5-8-27(12-14)16-15(11-24-18(26-16)31-4)10-23-17(28)21(13-22)6-7-21/h11,14H,5-10,12H2,1-4H3,(H,23,28)(H,25,29).
What are the key properties of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 446.58 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).