2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine

C28H26N12OS2 — CID 87098252

IUPAC2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine
SMILESCc1sc(Nc2ncccc2C#N)nc1-c1cn[nH]c1.c1ccc(Nc2nc(-c3cn[nH]c3)c(N3CCOCC3)s2)nc1
InChIInChI=1S/C15H16N6OS.C13H10N6S/c1-2-4-16-12(3-1)19-15-20-13(11-9-17-18-10-11)14(23-15)21-5-7-22-8-6-21;1-8-11(10-6-16-17-7-10)18-13(20-8)19-12-9(5-14)3-2-4-15-12/h1-4,9-10H,5-8H2,(H,17,18)(H,16,19,20);2-4,6-7H,1H3,(H,16,17)(H,15,18,19)
InChIKeyQMTLBUJGEFNJKH-UHFFFAOYSA-N
MW610.73 g/mol
LogP5.36
Rot. Bonds7

About 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine

2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine (PubChem CID 87098252) has the molecular formula C28H26N12OS2 and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine
PubChem CID87098252
Molecular FormulaC28H26N12OS2
Molecular Weight610.73 g/mol
Exact Mass610.18
IUPAC Name2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine
SMILESCc1sc(Nc2ncccc2C#N)nc1-c1cn[nH]c1.c1ccc(Nc2nc(-c3cn[nH]c3)c(N3CCOCC3)s2)nc1
InChIInChI=1S/C15H16N6OS.C13H10N6S/c1-2-4-16-12(3-1)19-15-20-13(11-9-17-18-10-11)14(23-15)21-5-7-22-8-6-21;1-8-11(10-6-16-17-7-10)18-13(20-8)19-12-9(5-14)3-2-4-15-12/h1-4,9-10H,5-8H2,(H,17,18)(H,16,19,20);2-4,6-7H,1H3,(H,16,17)(H,15,18,19)
InChIKeyQMTLBUJGEFNJKH-UHFFFAOYSA-N
XLogP5.36
TPSA169.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine (CID 87098252) is 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine is Cc1sc(Nc2ncccc2C#N)nc1-c1cn[nH]c1.c1ccc(Nc2nc(-c3cn[nH]c3)c(N3CCOCC3)s2)nc1.
What is the InChIKey of 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine?
The InChIKey is QMTLBUJGEFNJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS.C13H10N6S/c1-2-4-16-12(3-1)19-15-20-13(11-9-17-18-10-11)14(23-15)21-5-7-22-8-6-21;1-8-11(10-6-16-17-7-10)18-13(20-8)19-12-9(5-14)3-2-4-15-12/h1-4,9-10H,5-8H2,(H,17,18)(H,16,19,20);2-4,6-7H,1H3,(H,16,17)(H,15,18,19).
What are the key properties of 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine?
2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine has a molecular weight of 610.73 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonitrile;5-morpholin-4-yl-4-(1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 87098252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).