3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile

C23H30N6O2 — CID 130377833

IUPAC3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
SMILESN#CCCc1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)/C=C/COC4CCCC4)C3)c12
InChIInChI=1S/C23H30N6O2/c24-11-3-6-17-14-25-22-21(17)23(27-16-26-22)28-18-7-4-12-29(15-18)20(30)10-5-13-31-19-8-1-2-9-19/h5,10,14,16,18-19H,1-4,6-9,12-13,15H2,(H2,25,26,27,28)/b10-5+/t18-/m1/s1
InChIKeyRTBRXLLIFJTEMZ-YPHWWSSASA-N
MW422.53 g/mol
LogP3.33
Rot. Bonds8

About 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile

3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile (PubChem CID 130377833) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
PubChem CID130377833
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
SMILESN#CCCc1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)/C=C/COC4CCCC4)C3)c12
InChIInChI=1S/C23H30N6O2/c24-11-3-6-17-14-25-22-21(17)23(27-16-26-22)28-18-7-4-12-29(15-18)20(30)10-5-13-31-19-8-1-2-9-19/h5,10,14,16,18-19H,1-4,6-9,12-13,15H2,(H2,25,26,27,28)/b10-5+/t18-/m1/s1
InChIKeyRTBRXLLIFJTEMZ-YPHWWSSASA-N
XLogP3.33
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?
The IUPAC name of 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile (CID 130377833) is 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?
The canonical SMILES for 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile is N#CCCc1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)/C=C/COC4CCCC4)C3)c12.
What is the InChIKey of 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?
The InChIKey is RTBRXLLIFJTEMZ-YPHWWSSASA-N. The full InChI is InChI=1S/C23H30N6O2/c24-11-3-6-17-14-25-22-21(17)23(27-16-26-22)28-18-7-4-12-29(15-18)20(30)10-5-13-31-19-8-1-2-9-19/h5,10,14,16,18-19H,1-4,6-9,12-13,15H2,(H2,25,26,27,28)/b10-5+/t18-/m1/s1.
What are the key properties of 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?
3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile has a molecular weight of 422.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R)-1-[(E)-4-cyclopentyloxybut-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile is sourced from PubChem (CID 130377833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).