7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H24N6S — CID 70689470

IUPAC7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(Cn2ccc3c(NC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H24N6S/c1-2-4-17(5-3-1)12-28-11-8-20-21(23-15-24-22(20)28)26-18-6-9-27(10-7-18)13-19-14-29-16-25-19/h1-5,8,11,14-16,18H,6-7,9-10,12-13H2,(H,23,24,26)
InChIKeyJJYCTUBJOTUGHQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.01
Rot. Bonds6

About 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 70689470) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID70689470
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(Cn2ccc3c(NC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H24N6S/c1-2-4-17(5-3-1)12-28-11-8-20-21(23-15-24-22(20)28)26-18-6-9-27(10-7-18)13-19-14-29-16-25-19/h1-5,8,11,14-16,18H,6-7,9-10,12-13H2,(H,23,24,26)
InChIKeyJJYCTUBJOTUGHQ-UHFFFAOYSA-N
XLogP4.01
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 70689470) is 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is c1ccc(Cn2ccc3c(NC4CCN(Cc5cscn5)CC4)ncnc32)cc1.
What is the InChIKey of 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JJYCTUBJOTUGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-2-4-17(5-3-1)12-28-11-8-20-21(23-15-24-22(20)28)26-18-6-9-27(10-7-18)13-19-14-29-16-25-19/h1-5,8,11,14-16,18H,6-7,9-10,12-13H2,(H,23,24,26).
What are the key properties of 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 404.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 70689470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).