1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

C16H21N5O2 — CID 118115774

IUPAC1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](OC)C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21N5O2/c1-4-14(22)21-8-11(7-12(9-21)23-3)20(2)16-13-5-6-17-15(13)18-10-19-16/h4-6,10-12H,1,7-9H2,2-3H3,(H,17,18,19)/t11-,12-/m1/s1
InChIKeyVVDFKTLHEVZYIQ-VXGBXAGGSA-N
MW315.38 g/mol
LogP1.20
Rot. Bonds4

About 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115774) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118115774
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](OC)C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21N5O2/c1-4-14(22)21-8-11(7-12(9-21)23-3)20(2)16-13-5-6-17-15(13)18-10-19-16/h4-6,10-12H,1,7-9H2,2-3H3,(H,17,18,19)/t11-,12-/m1/s1
InChIKeyVVDFKTLHEVZYIQ-VXGBXAGGSA-N
XLogP1.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 118115774) is 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](OC)C[C@@H](N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VVDFKTLHEVZYIQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-14(22)21-8-11(7-12(9-21)23-3)20(2)16-13-5-6-17-15(13)18-10-19-16/h4-6,10-12H,1,7-9H2,2-3H3,(H,17,18,19)/t11-,12-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 315.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-methoxy-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).