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

C15H18N6S — CID 138511152

IUPACN-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine
SMILESCNc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C15H18N6S/c1-16-12-8-22-15(20-12)10-3-2-6-21(7-10)14-11-4-5-17-13(11)18-9-19-14/h4-5,8-10,16H,2-3,6-7H2,1H3,(H,17,18,19)
InChIKeyJJLKSLRHELVBCV-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.84
Rot. Bonds3

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

N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine (PubChem CID 138511152) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine
PubChem CID138511152
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC NameN-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine
SMILESCNc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C15H18N6S/c1-16-12-8-22-15(20-12)10-3-2-6-21(7-10)14-11-4-5-17-13(11)18-9-19-14/h4-5,8-10,16H,2-3,6-7H2,1H3,(H,17,18,19)
InChIKeyJJLKSLRHELVBCV-UHFFFAOYSA-N
XLogP2.84
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine?
The IUPAC name of N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine (CID 138511152) is N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine.
What is the SMILES notation for N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine?
The canonical SMILES for N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine is CNc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.
What is the InChIKey of N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine?
The InChIKey is JJLKSLRHELVBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-16-12-8-22-15(20-12)10-3-2-6-21(7-10)14-11-4-5-17-13(11)18-9-19-14/h4-5,8-10,16H,2-3,6-7H2,1H3,(H,17,18,19).
What are the key properties of N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine?
N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine has a molecular weight of 314.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-amine is sourced from PubChem (CID 138511152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).