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

C23H25N5OS — CID 70691582

IUPAC4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIInChI=1S/C23H25N5OS/c1-17-3-2-4-18(11-17)12-28-10-7-21-22(28)24-15-25-23(21)29-20-5-8-27(9-6-20)13-19-14-30-16-26-19/h2-4,7,10-11,14-16,20H,5-6,8-9,12-13H2,1H3
InChIKeyBJWJWHANJDRZGO-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.29
Rot. Bonds6

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

4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70691582) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70691582
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIInChI=1S/C23H25N5OS/c1-17-3-2-4-18(11-17)12-28-10-7-21-22(28)24-15-25-23(21)29-20-5-8-27(9-6-20)13-19-14-30-16-26-19/h2-4,7,10-11,14-16,20H,5-6,8-9,12-13H2,1H3
InChIKeyBJWJWHANJDRZGO-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-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70691582) is 4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is Cc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1.
What is the InChIKey of 4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is BJWJWHANJDRZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-17-3-2-4-18(11-17)12-28-10-7-21-22(28)24-15-25-23(21)29-20-5-8-27(9-6-20)13-19-14-30-16-26-19/h2-4,7,10-11,14-16,20H,5-6,8-9,12-13H2,1H3.
What are the key properties of 4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[7-[(3-methylphenyl)methyl]pyrrolo[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-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70691582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).