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

C25H28N8O2 — CID 155530423

IUPACtert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N8O2/c1-25(2,3)35-24(34)33(4)12-11-29-23-30-14-18(15-31-23)17-5-6-19-20(7-8-27-21(19)13-17)32-22-16-26-9-10-28-22/h5-10,13-16H,11-12H2,1-4H3,(H,27,28,32)(H,29,30,31)
InChIKeyQYVXDVMEBZRUJT-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.50
Rot. Bonds7

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

tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate (PubChem CID 155530423) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
PubChem CID155530423
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Nametert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N8O2/c1-25(2,3)35-24(34)33(4)12-11-29-23-30-14-18(15-31-23)17-5-6-19-20(7-8-27-21(19)13-17)32-22-16-26-9-10-28-22/h5-10,13-16H,11-12H2,1-4H3,(H,27,28,32)(H,29,30,31)
InChIKeyQYVXDVMEBZRUJT-UHFFFAOYSA-N
XLogP4.50
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate (CID 155530423) is tert-butyl N-methyl-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-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate is CN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
The InChIKey is QYVXDVMEBZRUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-25(2,3)35-24(34)33(4)12-11-29-23-30-14-18(15-31-23)17-5-6-19-20(7-8-27-21(19)13-17)32-22-16-26-9-10-28-22/h5-10,13-16H,11-12H2,1-4H3,(H,27,28,32)(H,29,30,31).
What are the key properties of tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate has a molecular weight of 472.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 155530423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).