tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate

C27H37N7O2 — CID 118143117

IUPACtert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
SMILESCN1CCC(c2ccc(Nc3nc(N(C(=O)OC(C)(C)C)C4CCCNC4)cnc3C#N)cc2)CC1
InChIInChI=1S/C27H37N7O2/c1-27(2,3)36-26(35)34(22-6-5-13-29-17-22)24-18-30-23(16-28)25(32-24)31-21-9-7-19(8-10-21)20-11-14-33(4)15-12-20/h7-10,18,20,22,29H,5-6,11-15,17H2,1-4H3,(H,31,32)
InChIKeyLGQZXVUJECBFCI-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate

tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate (PubChem CID 118143117) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
PubChem CID118143117
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Nametert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
SMILESCN1CCC(c2ccc(Nc3nc(N(C(=O)OC(C)(C)C)C4CCCNC4)cnc3C#N)cc2)CC1
InChIInChI=1S/C27H37N7O2/c1-27(2,3)36-26(35)34(22-6-5-13-29-17-22)24-18-30-23(16-28)25(32-24)31-21-9-7-19(8-10-21)20-11-14-33(4)15-12-20/h7-10,18,20,22,29H,5-6,11-15,17H2,1-4H3,(H,31,32)
InChIKeyLGQZXVUJECBFCI-UHFFFAOYSA-N
XLogP4.39
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.39
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-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
The IUPAC name of tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate (CID 118143117) is tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate is CN1CCC(c2ccc(Nc3nc(N(C(=O)OC(C)(C)C)C4CCCNC4)cnc3C#N)cc2)CC1.
What is the InChIKey of tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
The InChIKey is LGQZXVUJECBFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-27(2,3)36-26(35)34(22-6-5-13-29-17-22)24-18-30-23(16-28)25(32-24)31-21-9-7-19(8-10-21)20-11-14-33(4)15-12-20/h7-10,18,20,22,29H,5-6,11-15,17H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate has a molecular weight of 491.64 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate is sourced from PubChem (CID 118143117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).