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

C17H21N5O — CID 118116017

IUPAC1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C4CC4)c23)C1
InChIInChI=1S/C17H21N5O/c1-2-14(23)22-7-3-4-12(9-22)21-17-15-13(11-5-6-11)8-18-16(15)19-10-20-17/h2,8,10-12H,1,3-7,9H2,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyVNLJDELVTPZLTR-GFCCVEGCSA-N
MW311.39 g/mol
LogP2.42
Rot. Bonds4

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

1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118116017) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118116017
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C4CC4)c23)C1
InChIInChI=1S/C17H21N5O/c1-2-14(23)22-7-3-4-12(9-22)21-17-15-13(11-5-6-11)8-18-16(15)19-10-20-17/h2,8,10-12H,1,3-7,9H2,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyVNLJDELVTPZLTR-GFCCVEGCSA-N
XLogP2.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 118116017) is 1-[(3R)-3-[(5-cyclopropyl-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)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C4CC4)c23)C1.
What is the InChIKey of 1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VNLJDELVTPZLTR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-14(23)22-7-3-4-12(9-22)21-17-15-13(11-5-6-11)8-18-16(15)19-10-20-17/h2,8,10-12H,1,3-7,9H2,(H2,18,19,20,21)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 311.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).