2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C19H24N6O3S — CID 87696576

IUPAC2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1nc(Nc2ncc(C#N)s2)cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2)n1
InChIInChI=1S/C19H24N6O3S/c1-11-22-15(24-17-21-10-13(9-20)29-17)8-16(23-11)28-12-5-6-25(18(26)27)14(7-12)19(2,3)4/h8,10,12,14H,5-7H2,1-4H3,(H,26,27)(H,21,22,23,24)
InChIKeyDRTYNCQISSSZRX-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.79
Rot. Bonds4

About 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 87696576) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID87696576
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1nc(Nc2ncc(C#N)s2)cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2)n1
InChIInChI=1S/C19H24N6O3S/c1-11-22-15(24-17-21-10-13(9-20)29-17)8-16(23-11)28-12-5-6-25(18(26)27)14(7-12)19(2,3)4/h8,10,12,14H,5-7H2,1-4H3,(H,26,27)(H,21,22,23,24)
InChIKeyDRTYNCQISSSZRX-UHFFFAOYSA-N
XLogP3.79
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 87696576) is 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is Cc1nc(Nc2ncc(C#N)s2)cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2)n1.
What is the InChIKey of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is DRTYNCQISSSZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-11-22-15(24-17-21-10-13(9-20)29-17)8-16(23-11)28-12-5-6-25(18(26)27)14(7-12)19(2,3)4/h8,10,12,14H,5-7H2,1-4H3,(H,26,27)(H,21,22,23,24).
What are the key properties of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 416.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87696576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).