tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H33N9O3 — CID 170336484

About tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 170336484) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 170336484
• Molecular Formula: C28H33N9O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC1=CC(C#N)NC=C1Oc1cc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)c2ncn(C)c2n1
• InChI: InChI=1S/C28H33N9O3/c1-18-12-19(14-29)30-16-22(18)39-24-13-21(25-26(34-24)35(5)17-32-25)33-23-7-6-20(15-31-23)36-8-10-37(11-9-36)27(38)40-28(2,3)4/h6-7,12-13,15-17,19,30H,8-11H2,1-5H3,(H,31,33,34)
• InChIKey: QBOPFLQMNJLMSJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 133.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 170336484) is tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC1=CC(C#N)NC=C1Oc1cc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)c2ncn(C)c2n1.

What is the InChIKey of tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is QBOPFLQMNJLMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-18-12-19(14-29)30-16-22(18)39-24-13-21(25-26(34-24)35(5)17-32-25)33-23-7-6-20(15-31-23)36-8-10-37(11-9-36)27(38)40-28(2,3)4/h6-7,12-13,15-17,19,30H,8-11H2,1-5H3,(H,31,33,34).

What are the key properties of tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 170336484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).