4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

C39H41N11 — CID 171496405

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (PubChem CID 171496405) has the molecular formula C39H41N11 and a molecular weight of 663.83 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• PubChem CID: 171496405
• Molecular Formula: C39H41N11
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.35
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• SMILES: C=C(C)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)c1.CC
• InChI: InChI=1S/C37H35N11.C2H6/c1-24(2)42-28-6-3-5-26(21-28)31-12-13-32-37(44-31)48(36(45-32)30-7-4-17-41-35(30)39)29-10-8-25(9-11-29)23-47-19-15-27(16-20-47)43-33-14-18-40-34(22-38)46-33;1-2/h3-14,17-18,21,27,42H,1,15-16,19-20,23H2,2H3,(H2,39,41)(H,40,43,46);1-2H3
• InChIKey: SCJPFAMJSZWVFI-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 146.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (CID 171496405) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is C=C(C)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)c1.CC.

What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The InChIKey is SCJPFAMJSZWVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N11.C2H6/c1-24(2)42-28-6-3-5-26(21-28)31-12-13-32-37(44-31)48(36(45-32)30-7-4-17-41-35(30)39)29-10-8-25(9-11-29)23-47-19-15-27(16-20-47)43-33-14-18-40-34(22-38)46-33;1-2/h3-14,17-18,21,27,42H,1,15-16,19-20,23H2,2H3,(H2,39,41)(H,40,43,46);1-2H3.

What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane has a molecular weight of 663.83 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is sourced from PubChem (CID 171496405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).