tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate

C25H30N8O3 — CID 140777756

IUPACtert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1cnc(C(N)=O)c(-c2cc3cc(-c4cnn(C)c4)ccc3[nH]2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N8O3/c1-14(30-24(35)36-25(2,3)4)10-27-20-12-28-22(23(26)34)21(32-20)19-9-16-8-15(6-7-18(16)31-19)17-11-29-33(5)13-17/h6-9,11-14,31H,10H2,1-5H3,(H2,26,34)(H,27,32)(H,30,35)/t14-/m0/s1
InChIKeyHPVBPUMOPGWYDH-AWEZNQCLSA-N
MW490.57 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 140777756) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate
PubChem CID140777756
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Nametert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1cnc(C(N)=O)c(-c2cc3cc(-c4cnn(C)c4)ccc3[nH]2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N8O3/c1-14(30-24(35)36-25(2,3)4)10-27-20-12-28-22(23(26)34)21(32-20)19-9-16-8-15(6-7-18(16)31-19)17-11-29-33(5)13-17/h6-9,11-14,31H,10H2,1-5H3,(H2,26,34)(H,27,32)(H,30,35)/t14-/m0/s1
InChIKeyHPVBPUMOPGWYDH-AWEZNQCLSA-N
XLogP3.45
TPSA152.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 25027074
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CID 71451335
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate (CID 140777756) is tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate is C[C@@H](CNc1cnc(C(N)=O)c(-c2cc3cc(-c4cnn(C)c4)ccc3[nH]2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is HPVBPUMOPGWYDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-14(30-24(35)36-25(2,3)4)10-27-20-12-28-22(23(26)34)21(32-20)19-9-16-8-15(6-7-18(16)31-19)17-11-29-33(5)13-17/h6-9,11-14,31H,10H2,1-5H3,(H2,26,34)(H,27,32)(H,30,35)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 490.57 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[5-carbamoyl-6-[5-(1-methylpyrazol-4-yl)-1H-indol-2-yl]pyrazin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 140777756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).