tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate

C28H34N10O3 — CID 138591386

IUPACtert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cn(C5CCN(C(=O)OC(C)(C)C)CC5)nn4)cc3n2)n1
InChIInChI=1S/C28H34N10O3/c1-17(2)31-25-15-29-14-22(33-25)20-7-6-18-13-30-24(12-21(18)32-20)34-26(39)23-16-38(36-35-23)19-8-10-37(11-9-19)27(40)41-28(3,4)5/h6-7,12-17,19H,8-11H2,1-5H3,(H,31,33)(H,30,34,39)
InChIKeyIVNXYZCQNXKNKN-UHFFFAOYSA-N
MW558.65 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 138591386) has the molecular formula C28H34N10O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID138591386
Molecular FormulaC28H34N10O3
Molecular Weight558.65 g/mol
Exact Mass558.28
IUPAC Nametert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cn(C5CCN(C(=O)OC(C)(C)C)CC5)nn4)cc3n2)n1
InChIInChI=1S/C28H34N10O3/c1-17(2)31-25-15-29-14-22(33-25)20-7-6-18-13-30-24(12-21(18)32-20)34-26(39)23-16-38(36-35-23)19-8-10-37(11-9-19)27(40)41-28(3,4)5/h6-7,12-17,19H,8-11H2,1-5H3,(H,31,33)(H,30,34,39)
InChIKeyIVNXYZCQNXKNKN-UHFFFAOYSA-N
XLogP4.32
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]-2,7-naphthyridin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 138590950
1-[1-(2-fluoroethyl)piperidin-4-yl]-N-[3-[6-(propan-2-ylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]triazole-4-carboxamide
CID 138588695
N-[2-(1-methyltriazol-4-yl)-1,6-naphthyridin-7-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 138587820
1-piperidin-4-yl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]cinnolin-3-yl]triazole-4-carboxamide
CID 138590163
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235
4-fluoro-N-[2-[6-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazin-2-yl]-1,6-naphthyridin-7-yl]benzamide
CID 138589444
N-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 138590816
3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
CID 163221928
2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-(1-methyltriazol-4-yl)-1,6-naphthyridin-7-yl]acetamide
CID 138590656
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate (CID 138591386) is tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate is CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cn(C5CCN(C(=O)OC(C)(C)C)CC5)nn4)cc3n2)n1.
What is the InChIKey of tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IVNXYZCQNXKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O3/c1-17(2)31-25-15-29-14-22(33-25)20-7-6-18-13-30-24(12-21(18)32-20)34-26(39)23-16-38(36-35-23)19-8-10-37(11-9-19)27(40)41-28(3,4)5/h6-7,12-17,19H,8-11H2,1-5H3,(H,31,33)(H,30,34,39).
What are the key properties of tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 558.65 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[6-(propan-2-ylamino)pyrazin-2-yl]-1,6-naphthyridin-7-yl]carbamoyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138591386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).