5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

C20H22N8OS — CID 134508190

IUPAC5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1nc(C)cs1
InChIInChI=1S/C20H22N8OS/c1-12-11-30-19(26-12)15-10-25-20(28-18(15)22-2)27-13-6-17(16(7-21)24-8-13)29-14-4-3-5-23-9-14/h6,8,10-11,14,23H,3-5,9H2,1-2H3,(H2,22,25,27,28)
InChIKeyFVOCWJYOHJAZQF-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.09
Rot. Bonds6

About 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 134508190) has the molecular formula C20H22N8OS and a molecular weight of 422.52 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID134508190
Molecular FormulaC20H22N8OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1nc(C)cs1
InChIInChI=1S/C20H22N8OS/c1-12-11-30-19(26-12)15-10-25-20(28-18(15)22-2)27-13-6-17(16(7-21)24-8-13)29-14-4-3-5-23-9-14/h6,8,10-11,14,23H,3-5,9H2,1-2H3,(H2,22,25,27,28)
InChIKeyFVOCWJYOHJAZQF-UHFFFAOYSA-N
XLogP3.09
TPSA120.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 134508190) is 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1nc(C)cs1.
What is the InChIKey of 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is FVOCWJYOHJAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8OS/c1-12-11-30-19(26-12)15-10-25-20(28-18(15)22-2)27-13-6-17(16(7-21)24-8-13)29-14-4-3-5-23-9-14/h6,8,10-11,14,23H,3-5,9H2,1-2H3,(H2,22,25,27,28).
What are the key properties of 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 422.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 134508190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).