tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate

C24H26N8O2 — CID 155522396

IUPACtert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1
InChIInChI=1S/C24H26N8O2/c1-24(2,3)34-23(33)29-11-10-28-22-30-13-17(14-31-22)16-4-5-18-19(6-7-26-20(18)12-16)32-21-15-25-8-9-27-21/h4-9,12-15H,10-11H2,1-3H3,(H,29,33)(H,26,27,32)(H,28,30,31)
InChIKeyVFRXHAHLQLTEBF-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate (PubChem CID 155522396) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
PubChem CID155522396
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Nametert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1
InChIInChI=1S/C24H26N8O2/c1-24(2,3)34-23(33)29-11-10-28-22-30-13-17(14-31-22)16-4-5-18-19(6-7-26-20(18)12-16)32-21-15-25-8-9-27-21/h4-9,12-15H,10-11H2,1-3H3,(H,29,33)(H,26,27,32)(H,28,30,31)
InChIKeyVFRXHAHLQLTEBF-UHFFFAOYSA-N
XLogP4.16
TPSA126.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate (CID 155522396) is tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1.
What is the InChIKey of tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
The InChIKey is VFRXHAHLQLTEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-24(2,3)34-23(33)29-11-10-28-22-30-13-17(14-31-22)16-4-5-18-19(6-7-26-20(18)12-16)32-21-15-25-8-9-27-21/h4-9,12-15H,10-11H2,1-3H3,(H,29,33)(H,26,27,32)(H,28,30,31).
What are the key properties of tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate has a molecular weight of 458.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 155522396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).