US9617258, Example 14

C15H19N5O — CID 118115718

IUPAC1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC[C@H]1C[C@H](CN(C1)C(=O)C=C)NC2=NC=NC3=C2C=CN3
InChIInChI=1S/C15H19N5O/c1-3-13(21)20-7-10(2)6-11(8-20)19-15-12-4-5-16-14(12)17-9-18-15/h3-5,9-11H,1,6-8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
InChIKeyTVXJKTOQQYIZSA-WDEREUQCSA-N
MW285.34 g/mol
LogP2.10
Rot. Bonds3

About US9617258, Example 14

US9617258, Example 14 (PubChem CID 118115718) has the molecular formula C15H19N5O and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound NameUS9617258, Example 14
PubChem CID118115718
Molecular FormulaC15H19N5O
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC[C@H]1C[C@H](CN(C1)C(=O)C=C)NC2=NC=NC3=C2C=CN3
InChIInChI=1S/C15H19N5O/c1-3-13(21)20-7-10(2)6-11(8-20)19-15-12-4-5-16-14(12)17-9-18-15/h3-5,9-11H,1,6-8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
InChIKeyTVXJKTOQQYIZSA-WDEREUQCSA-N
XLogP2.10
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity402

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tofacitinib
CID 9926791
Ritlecitinib
CID 118115473
Delgocitinib
CID 50914062
PF-956980
CID 53344620
4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 18008465
racemic-Tasocitinib
CID 9818231
Jak3-IN-7
CID 50913620
rac-1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)hexahydro-1H-pyrrolo[2,3-c]pyridin-6(2H)-yl)prop-2-en-1-one
CID 118115537
US9617258, Example 11
CID 118115600
US9617258, Example 12
CID 118116131
(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 122432200
(3R)-N-(cyanomethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide
CID 122432241

Frequently Asked Questions

What is the IUPAC name of US9617258, Example 14?
The IUPAC name of US9617258, Example 14 (CID 118115718) is 1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for US9617258, Example 14?
The canonical SMILES for US9617258, Example 14 is C[C@H]1C[C@H](CN(C1)C(=O)C=C)NC2=NC=NC3=C2C=CN3.
What is the InChIKey of US9617258, Example 14?
The InChIKey is TVXJKTOQQYIZSA-WDEREUQCSA-N. The full InChI is InChI=1S/C15H19N5O/c1-3-13(21)20-7-10(2)6-11(8-20)19-15-12-4-5-16-14(12)17-9-18-15/h3-5,9-11H,1,6-8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1.
What are the key properties of US9617258, Example 14?
US9617258, Example 14 has a molecular weight of 285.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for US9617258, Example 14 is sourced from PubChem (CID 118115718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).