5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

C44H46BBrN12O4 — CID 160998929

IUPAC5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCOc1cccc(B(O)O)c1.Cc1cccc(-c2cnc(N)nc2)c1.Cc1cccc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)c1.Nc1ncc(Br)cn1
InChIInChI=1S/C22H22N6O.C11H11N3.C7H9BO3.C4H4BrN3/c1-15-4-2-5-16(8-15)17-11-26-22(27-12-17)28-18-9-21(20(10-23)25-13-18)29-19-6-3-7-24-14-19;1-8-3-2-4-9(5-8)10-6-13-11(12)14-7-10;1-11-7-4-2-3-6(5-7)8(9)10;5-3-1-7-4(6)8-2-3/h2,4-5,8-9,11-13,19,24H,3,6-7,14H2,1H3,(H,26,27,28);2-7H,1H3,(H2,12,13,14);2-5,9-10H,1H3;1-2H,(H2,6,7,8)
InChIKeyTVPLVQGLIWJVNX-UHFFFAOYSA-N
MW897.65 g/mol
LogP5.82
Rot. Bonds8

About 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 160998929) has the molecular formula C44H46BBrN12O4 and a molecular weight of 897.65 g/mol. Its IUPAC name is 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID160998929
Molecular FormulaC44H46BBrN12O4
Molecular Weight897.65 g/mol
Exact Mass896.30
IUPAC Name5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCOc1cccc(B(O)O)c1.Cc1cccc(-c2cnc(N)nc2)c1.Cc1cccc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)c1.Nc1ncc(Br)cn1
InChIInChI=1S/C22H22N6O.C11H11N3.C7H9BO3.C4H4BrN3/c1-15-4-2-5-16(8-15)17-11-26-22(27-12-17)28-18-9-21(20(10-23)25-13-18)29-19-6-3-7-24-14-19;1-8-3-2-4-9(5-8)10-6-13-11(12)14-7-10;1-11-7-4-2-3-6(5-7)8(9)10;5-3-1-7-4(6)8-2-3/h2,4-5,8-9,11-13,19,24H,3,6-7,14H2,1H3,(H,26,27,28);2-7H,1H3,(H2,12,13,14);2-5,9-10H,1H3;1-2H,(H2,6,7,8)
InChIKeyTVPLVQGLIWJVNX-UHFFFAOYSA-N
XLogP5.82
TPSA249.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.65
LogP ≤ 55.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile with MolForge

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Related Compounds

5-[[5-(4-Methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507914
5-[[5-(4-Fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507928
5-[[5-(3-Methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507962
3-Piperidin-3-yloxy-5-[(5-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carbonitrile
CID 134507989
5-[(5-Phenylpyrimidin-2-yl)amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507990
5-[[5-(3-Fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134508328
5-[[5-(4-Methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155518803
3-Piperidin-3-yloxy-5-[(5-pyridin-4-ylpyrimidin-2-yl)amino]pyridine-2-carbonitrile
CID 155522751
5-[[5-(3-Fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155531676
5-[[5-(2-Fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155536329
5-[[4-(Methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155539849
5-[[5-(4-Fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155551803

Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 160998929) is 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is COc1cccc(B(O)O)c1.Cc1cccc(-c2cnc(N)nc2)c1.Cc1cccc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)c1.Nc1ncc(Br)cn1.
What is the InChIKey of 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is TVPLVQGLIWJVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.C11H11N3.C7H9BO3.C4H4BrN3/c1-15-4-2-5-16(8-15)17-11-26-22(27-12-17)28-18-9-21(20(10-23)25-13-18)29-19-6-3-7-24-14-19;1-8-3-2-4-9(5-8)10-6-13-11(12)14-7-10;1-11-7-4-2-3-6(5-7)8(9)10;5-3-1-7-4(6)8-2-3/h2,4-5,8-9,11-13,19,24H,3,6-7,14H2,1H3,(H,26,27,28);2-7H,1H3,(H2,12,13,14);2-5,9-10H,1H3;1-2H,(H2,6,7,8).
What are the key properties of 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 897.65 g/mol, XLogP of 5.82, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidin-2-amine;(3-methoxyphenyl)boronic acid;5-(3-methylphenyl)pyrimidin-2-amine;5-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 160998929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).