3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine

C19H22N8OS — CID 135129218

IUPAC3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCNCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H22N8OS/c1-12-9-16(29-25-12)23-19-22-15-5-8-27(13-10-21-26(2)11-13)17(15)18(24-19)28-14-3-6-20-7-4-14/h5,8-11,14,20H,3-4,6-7H2,1-2H3,(H,22,23,24)
InChIKeyLMGPYBPUEFUYKY-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.79
Rot. Bonds5

About 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine

3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 135129218) has the molecular formula C19H22N8OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID135129218
Molecular FormulaC19H22N8OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCNCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H22N8OS/c1-12-9-16(29-25-12)23-19-22-15-5-8-27(13-10-21-26(2)11-13)17(15)18(24-19)28-14-3-6-20-7-4-14/h5,8-11,14,20H,3-4,6-7H2,1-2H3,(H,22,23,24)
InChIKeyLMGPYBPUEFUYKY-UHFFFAOYSA-N
XLogP2.79
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 135129218) is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCNCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is LMGPYBPUEFUYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8OS/c1-12-9-16(29-25-12)23-19-22-15-5-8-27(13-10-21-26(2)11-13)17(15)18(24-19)28-14-3-6-20-7-4-14/h5,8-11,14,20H,3-4,6-7H2,1-2H3,(H,22,23,24).
What are the key properties of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 410.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 135129218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).