N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

C16H18N6O3 — CID 171359650

IUPACN-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(c3ncnc4[nH]ccc34)CC2O)no1
InChIInChI=1S/C16H18N6O3/c1-9-6-12(21-25-9)16(24)20-11-3-5-22(7-13(11)23)15-10-2-4-17-14(10)18-8-19-15/h2,4,6,8,11,13,23H,3,5,7H2,1H3,(H,20,24)(H,17,18,19)
InChIKeyORAPFCPXJNPYID-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.62
Rot. Bonds3

About N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 171359650) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID171359650
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(c3ncnc4[nH]ccc34)CC2O)no1
InChIInChI=1S/C16H18N6O3/c1-9-6-12(21-25-9)16(24)20-11-3-5-22(7-13(11)23)15-10-2-4-17-14(10)18-8-19-15/h2,4,6,8,11,13,23H,3,5,7H2,1H3,(H,20,24)(H,17,18,19)
InChIKeyORAPFCPXJNPYID-UHFFFAOYSA-N
XLogP0.62
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 171359650) is N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC2CCN(c3ncnc4[nH]ccc34)CC2O)no1.
What is the InChIKey of N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ORAPFCPXJNPYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-9-6-12(21-25-9)16(24)20-11-3-5-22(7-13(11)23)15-10-2-4-17-14(10)18-8-19-15/h2,4,6,8,11,13,23H,3,5,7H2,1H3,(H,20,24)(H,17,18,19).
What are the key properties of N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 171359650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).