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

C23H26N6S — CID 70695779

IUPAC7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2c1ccn2Cc1ccccc1)C1CCN(Cc2cscn2)CC1
InChIInChI=1S/C23H26N6S/c1-27(20-7-10-28(11-8-20)14-19-15-30-17-26-19)22-21-9-12-29(23(21)25-16-24-22)13-18-5-3-2-4-6-18/h2-6,9,12,15-17,20H,7-8,10-11,13-14H2,1H3
InChIKeyOQWZLXKKFKPXQR-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.04
Rot. Bonds6

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

7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 70695779) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is 7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID70695779
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC Name7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2c1ccn2Cc1ccccc1)C1CCN(Cc2cscn2)CC1
InChIInChI=1S/C23H26N6S/c1-27(20-7-10-28(11-8-20)14-19-15-30-17-26-19)22-21-9-12-29(23(21)25-16-24-22)13-18-5-3-2-4-6-18/h2-6,9,12,15-17,20H,7-8,10-11,13-14H2,1H3
InChIKeyOQWZLXKKFKPXQR-UHFFFAOYSA-N
XLogP4.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 70695779) is 7-benzyl-N-methyl-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-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2c1ccn2Cc1ccccc1)C1CCN(Cc2cscn2)CC1.
What is the InChIKey of 7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OQWZLXKKFKPXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6S/c1-27(20-7-10-28(11-8-20)14-19-15-30-17-26-19)22-21-9-12-29(23(21)25-16-24-22)13-18-5-3-2-4-6-18/h2-6,9,12,15-17,20H,7-8,10-11,13-14H2,1H3.
What are the key properties of 7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 418.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 70695779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).