2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile

C18H22N6OS — CID 91114033

IUPAC2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
SMILESCCc1csc(C(C#N)c2ccnc(NC3CCN(C(C)=O)CC3)n2)n1
InChIInChI=1S/C18H22N6OS/c1-3-13-11-26-17(21-13)15(10-19)16-4-7-20-18(23-16)22-14-5-8-24(9-6-14)12(2)25/h4,7,11,14-15H,3,5-6,8-9H2,1-2H3,(H,20,22,23)
InChIKeyTTYMGHZQJWJTSG-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.57
Rot. Bonds5

About 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile

2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 91114033) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID91114033
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
SMILESCCc1csc(C(C#N)c2ccnc(NC3CCN(C(C)=O)CC3)n2)n1
InChIInChI=1S/C18H22N6OS/c1-3-13-11-26-17(21-13)15(10-19)16-4-7-20-18(23-16)22-14-5-8-24(9-6-14)12(2)25/h4,7,11,14-15H,3,5-6,8-9H2,1-2H3,(H,20,22,23)
InChIKeyTTYMGHZQJWJTSG-UHFFFAOYSA-N
XLogP2.57
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile (CID 91114033) is 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile is CCc1csc(C(C#N)c2ccnc(NC3CCN(C(C)=O)CC3)n2)n1.
What is the InChIKey of 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is TTYMGHZQJWJTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-3-13-11-26-17(21-13)15(10-19)16-4-7-20-18(23-16)22-14-5-8-24(9-6-14)12(2)25/h4,7,11,14-15H,3,5-6,8-9H2,1-2H3,(H,20,22,23).
What are the key properties of 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 370.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 91114033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).