tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate

C25H25N7O3 — CID 135510587

IUPACtert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)CC/C3=N\O)cn1
InChIInChI=1S/C25H25N7O3/c1-25(2,3)35-24(33)29-20-9-5-16(13-27-20)22-23(32-11-10-26-14-21(32)30-22)28-17-6-7-18-15(12-17)4-8-19(18)31-34/h5-7,9-14,28,34H,4,8H2,1-3H3,(H,27,29,33)/b31-19+
InChIKeyIGWUOJBARYMUCR-ZCTHSVRISA-N
MW471.52 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate (PubChem CID 135510587) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate
PubChem CID135510587
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Nametert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)CC/C3=N\O)cn1
InChIInChI=1S/C25H25N7O3/c1-25(2,3)35-24(33)29-20-9-5-16(13-27-20)22-23(32-11-10-26-14-21(32)30-22)28-17-6-7-18-15(12-17)4-8-19(18)31-34/h5-7,9-14,28,34H,4,8H2,1-3H3,(H,27,29,33)/b31-19+
InChIKeyIGWUOJBARYMUCR-ZCTHSVRISA-N
XLogP5.01
TPSA126.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate (CID 135510587) is tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)CC/C3=N\O)cn1.
What is the InChIKey of tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate?
The InChIKey is IGWUOJBARYMUCR-ZCTHSVRISA-N. The full InChI is InChI=1S/C25H25N7O3/c1-25(2,3)35-24(33)29-20-9-5-16(13-27-20)22-23(32-11-10-26-14-21(32)30-22)28-17-6-7-18-15(12-17)4-8-19(18)31-34/h5-7,9-14,28,34H,4,8H2,1-3H3,(H,27,29,33)/b31-19+.
What are the key properties of tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate has a molecular weight of 471.52 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 135510587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).