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

C15H19N5O2 — CID 118116011

IUPAC1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)C[C@H](OC)C1
InChIInChI=1S/C15H19N5O2/c1-3-13(21)20-7-10(6-11(8-20)22-2)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+/m1/s1
InChIKeyQHOSFELSEJJWLJ-MNOVXSKESA-N
MW301.35 g/mol
LogP1.17
Rot. Bonds4

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

1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 118116011) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID118116011
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)C[C@H](OC)C1
InChIInChI=1S/C15H19N5O2/c1-3-13(21)20-7-10(6-11(8-20)22-2)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+/m1/s1
InChIKeyQHOSFELSEJJWLJ-MNOVXSKESA-N
XLogP1.17
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
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-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (CID 118116011) is 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)C[C@H](OC)C1.
What is the InChIKey of 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QHOSFELSEJJWLJ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H19N5O2/c1-3-13(21)20-7-10(6-11(8-20)22-2)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+/m1/s1.
What are the key properties of 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 301.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).