tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate

C24H26N6O4 — CID 58001690

IUPACtert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4nccnc34)cn2)cn1
InChIInChI=1S/C24H26N6O4/c1-24(2,3)34-23(32)30(14-15-5-8-19(33-4)28-11-15)18-7-6-16(12-27-18)21(31)17-13-29-22-20(17)25-9-10-26-22/h5-13,21,31H,14H2,1-4H3,(H,26,29)
InChIKeyBOFVELBMUODJBN-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate

tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate (PubChem CID 58001690) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
PubChem CID58001690
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Nametert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4nccnc34)cn2)cn1
InChIInChI=1S/C24H26N6O4/c1-24(2,3)34-23(32)30(14-15-5-8-19(33-4)28-11-15)18-7-6-16(12-27-18)21(31)17-13-29-22-20(17)25-9-10-26-22/h5-13,21,31H,14H2,1-4H3,(H,26,29)
InChIKeyBOFVELBMUODJBN-UHFFFAOYSA-N
XLogP3.78
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate (CID 58001690) is tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4nccnc34)cn2)cn1.
What is the InChIKey of tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The InChIKey is BOFVELBMUODJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-24(2,3)34-23(32)30(14-15-5-8-19(33-4)28-11-15)18-7-6-16(12-27-18)21(31)17-13-29-22-20(17)25-9-10-26-22/h5-13,21,31H,14H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate has a molecular weight of 462.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 58001690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).