tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate

C22H30N8O2S — CID 168731046

IUPACtert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate
SMILESCC(C)N1c2cnccc2CC1/C(N)=N/C(=S)Nc1nccnc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N8O2S/c1-13(2)30-15(11-14-7-8-24-12-16(14)30)17(23)27-20(33)28-18-19(26-10-9-25-18)29(6)21(31)32-22(3,4)5/h7-10,12-13,15H,11H2,1-6H3,(H3,23,25,27,28,33)
InChIKeyOUFNOKLBZBBZGU-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate

tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate (PubChem CID 168731046) has the molecular formula C22H30N8O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate
PubChem CID168731046
Molecular FormulaC22H30N8O2S
Molecular Weight470.60 g/mol
Exact Mass470.22
IUPAC Nametert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate
SMILESCC(C)N1c2cnccc2CC1/C(N)=N/C(=S)Nc1nccnc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N8O2S/c1-13(2)30-15(11-14-7-8-24-12-16(14)30)17(23)27-20(33)28-18-19(26-10-9-25-18)29(6)21(31)32-22(3,4)5/h7-10,12-13,15H,11H2,1-6H3,(H3,23,25,27,28,33)
InChIKeyOUFNOKLBZBBZGU-UHFFFAOYSA-N
XLogP3.14
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172753368
tert-butyl N-imidazo[1,2-a]pyrazin-8-yl-N-methylcarbamate
CID 141203596
tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 175891781
tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 172682672
tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 172799357
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate
CID 18634377
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl 4-[[(1S)-1-pyrazin-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175693
tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501
tert-butyl N-cyclopropyl-N-pyrimidin-4-ylcarbamate
CID 67382235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate (CID 168731046) is tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate is CC(C)N1c2cnccc2CC1/C(N)=N/C(=S)Nc1nccnc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate?
The InChIKey is OUFNOKLBZBBZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2S/c1-13(2)30-15(11-14-7-8-24-12-16(14)30)17(23)27-20(33)28-18-19(26-10-9-25-18)29(6)21(31)32-22(3,4)5/h7-10,12-13,15H,11H2,1-6H3,(H3,23,25,27,28,33).
What are the key properties of tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate?
tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate has a molecular weight of 470.60 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 168731046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).