tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate

C20H22N6O2 — CID 163211438

IUPACtert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate
SMILESCC(C)Nc1c(C#N)cnc2ncc(-c3cnn(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C20H22N6O2/c1-12(2)25-17-14(7-21)9-23-18-16(17)6-13(8-22-18)15-10-24-26(11-15)19(27)28-20(3,4)5/h6,8-12H,1-5H3,(H,22,23,25)
InChIKeyVAANEHSZBMWSGW-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate

tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate (PubChem CID 163211438) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate
PubChem CID163211438
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Nametert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate
SMILESCC(C)Nc1c(C#N)cnc2ncc(-c3cnn(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C20H22N6O2/c1-12(2)25-17-14(7-21)9-23-18-16(17)6-13(8-22-18)15-10-24-26(11-15)19(27)28-20(3,4)5/h6,8-12H,1-5H3,(H,22,23,25)
InChIKeyVAANEHSZBMWSGW-UHFFFAOYSA-N
XLogP3.97
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate (CID 163211438) is tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate is CC(C)Nc1c(C#N)cnc2ncc(-c3cnn(C(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate?
The InChIKey is VAANEHSZBMWSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12(2)25-17-14(7-21)9-23-18-16(17)6-13(8-22-18)15-10-24-26(11-15)19(27)28-20(3,4)5/h6,8-12H,1-5H3,(H,22,23,25).
What are the key properties of tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate?
tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 163211438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).