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

C₂₅H₂₈N₈O₂ — CID 155530423

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 Name: Tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
• PubChem CID: 155530423
• Molecular Formula: C₂₅H₂₈N₈O₂
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.23
• IUPAC Name: tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
• SMILES: CN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C
• InChI: 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)
• InChIKey: QYVXDVMEBZRUJT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 118.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 155530423 — identifiers, structure, computed properties (public domain)

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