(5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one

C16H19N7O — CID 167804171

IUPAC(5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one
SMILESCN1C(=O)CC[C@@H](Nc2ncnc3[nH]ccc23)[C@@H]1c1ccnn1C
InChIInChI=1S/C16H19N7O/c1-22-13(24)4-3-11(14(22)12-6-8-20-23(12)2)21-16-10-5-7-17-15(10)18-9-19-16/h5-9,11,14H,3-4H2,1-2H3,(H2,17,18,19,21)/t11-,14-/m1/s1
InChIKeyXRLHMXNOLUCSAQ-BXUZGUMPSA-N
MW325.38 g/mol
LogP1.47
Rot. Bonds3

About (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one

(5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one (PubChem CID 167804171) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one
PubChem CID167804171
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name(5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one
SMILESCN1C(=O)CC[C@@H](Nc2ncnc3[nH]ccc23)[C@@H]1c1ccnn1C
InChIInChI=1S/C16H19N7O/c1-22-13(24)4-3-11(14(22)12-6-8-20-23(12)2)21-16-10-5-7-17-15(10)18-9-19-16/h5-9,11,14H,3-4H2,1-2H3,(H2,17,18,19,21)/t11-,14-/m1/s1
InChIKeyXRLHMXNOLUCSAQ-BXUZGUMPSA-N
XLogP1.47
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one?
The IUPAC name of (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one (CID 167804171) is (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one.
What is the SMILES notation for (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one?
The canonical SMILES for (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one is CN1C(=O)CC[C@@H](Nc2ncnc3[nH]ccc23)[C@@H]1c1ccnn1C.
What is the InChIKey of (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one?
The InChIKey is XRLHMXNOLUCSAQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19N7O/c1-22-13(24)4-3-11(14(22)12-6-8-20-23(12)2)21-16-10-5-7-17-15(10)18-9-19-16/h5-9,11,14H,3-4H2,1-2H3,(H2,17,18,19,21)/t11-,14-/m1/s1.
What are the key properties of (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one?
(5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one has a molecular weight of 325.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-1-methyl-6-(2-methylpyrazol-3-yl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-one is sourced from PubChem (CID 167804171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).