4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171599510) has the molecular formula C35H29N11 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name	4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID	171599510
Molecular Formula	C35H29N11
Molecular Weight	603.69 g/mol
Exact Mass	603.26
IUPAC Name	4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILES	[C-]#[N+]c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)c1
InChI	InChI=1S/C35H29N11/c1-38-26-5-2-4-24(20-26)29-11-12-30-35(42-29)46(34(43-30)28-6-3-16-40-33(28)37)27-9-7-23(8-10-27)22-45-18-14-25(15-19-45)41-31-13-17-39-32(21-36)44-31/h2-13,16-17,20,25H,14-15,18-19,22H2,(H2,37,40)(H,39,41,44)
InChIKey	UDKMEGSUVJCBDJ-UHFFFAOYSA-N
XLogP	6.02
TPSA	138.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171599510) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is [C-]#[N+]c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)c1.

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

The InChIKey is UDKMEGSUVJCBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N11/c1-38-26-5-2-4-24(20-26)29-11-12-30-35(42-29)46(34(43-30)28-6-3-16-40-33(28)37)27-9-7-23(8-10-27)22-45-18-14-25(15-19-45)41-31-13-17-39-32(21-36)44-31/h2-13,16-17,20,25H,14-15,18-19,22H2,(H2,37,40)(H,39,41,44).

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 603.69 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171599510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).