4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole

C23H25N5OS — CID 70683180

IUPAC4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIInChI=1S/C23H25N5OS/c1-17-25-22-21(9-12-28(22)13-18-5-3-2-4-6-18)23(26-17)29-20-7-10-27(11-8-20)14-19-15-30-16-24-19/h2-6,9,12,15-16,20H,7-8,10-11,13-14H2,1H3
InChIKeyJKJROAPYAHIAJY-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.29
Rot. Bonds6

About 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole

4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70683180) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70683180
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIInChI=1S/C23H25N5OS/c1-17-25-22-21(9-12-28(22)13-18-5-3-2-4-6-18)23(26-17)29-20-7-10-27(11-8-20)14-19-15-30-16-24-19/h2-6,9,12,15-16,20H,7-8,10-11,13-14H2,1H3
InChIKeyJKJROAPYAHIAJY-UHFFFAOYSA-N
XLogP4.29
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70683180) is 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is Cc1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1.
What is the InChIKey of 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JKJROAPYAHIAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-17-25-22-21(9-12-28(22)13-18-5-3-2-4-6-18)23(26-17)29-20-7-10-27(11-8-20)14-19-15-30-16-24-19/h2-6,9,12,15-16,20H,7-8,10-11,13-14H2,1H3.
What are the key properties of 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 419.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70683180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).