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

C15H21N5O — CID 118146240

IUPAC1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C)c23)C1
InChIInChI=1S/C15H21N5O/c1-3-12(21)20-6-4-5-11(8-20)19-15-13-10(2)7-16-14(13)17-9-18-15/h3,7,9,11-12,21H,1,4-6,8H2,2H3,(H2,16,17,18,19)/t11-,12?/m1/s1
InChIKeyWRVUELSZIHHBED-JHJMLUEUSA-N
MW287.37 g/mol
LogP1.65
Rot. Bonds4

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

1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol (PubChem CID 118146240) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol
PubChem CID118146240
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C)c23)C1
InChIInChI=1S/C15H21N5O/c1-3-12(21)20-6-4-5-11(8-20)19-15-13-10(2)7-16-14(13)17-9-18-15/h3,7,9,11-12,21H,1,4-6,8H2,2H3,(H2,16,17,18,19)/t11-,12?/m1/s1
InChIKeyWRVUELSZIHHBED-JHJMLUEUSA-N
XLogP1.65
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol (CID 118146240) is 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C)c23)C1.
What is the InChIKey of 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol?
The InChIKey is WRVUELSZIHHBED-JHJMLUEUSA-N. The full InChI is InChI=1S/C15H21N5O/c1-3-12(21)20-6-4-5-11(8-20)19-15-13-10(2)7-16-14(13)17-9-18-15/h3,7,9,11-12,21H,1,4-6,8H2,2H3,(H2,16,17,18,19)/t11-,12?/m1/s1.
What are the key properties of 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol?
1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol has a molecular weight of 287.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 118146240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).