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

C19H23N5O3 — CID 146343676

IUPAC1-[(3R)-3-[[5-(oxolane-3-carbonyl)-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(C(=O)C4CCOC4)c23)C1
InChIInChI=1S/C19H23N5O3/c1-2-15(25)24-6-3-4-13(9-24)23-19-16-14(8-20-18(16)21-11-22-19)17(26)12-5-7-27-10-12/h2,8,11-13H,1,3-7,9-10H2,(H2,20,21,22,23)/t12?,13-/m1/s1
InChIKeyQINPPAUWUBAQGS-ZGTCLIOFSA-N
MW369.43 g/mol
LogP1.77
Rot. Bonds5

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

1-[(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146343676) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID146343676
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name1-[(3R)-3-[[5-(oxolane-3-carbonyl)-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(C(=O)C4CCOC4)c23)C1
InChIInChI=1S/C19H23N5O3/c1-2-15(25)24-6-3-4-13(9-24)23-19-16-14(8-20-18(16)21-11-22-19)17(26)12-5-7-27-10-12/h2,8,11-13H,1,3-7,9-10H2,(H2,20,21,22,23)/t12?,13-/m1/s1
InChIKeyQINPPAUWUBAQGS-ZGTCLIOFSA-N
XLogP1.77
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.77
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 1-[(3R)-3-[[5-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 146343676) is 1-[(3R)-3-[[5-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-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(C(=O)C4CCOC4)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QINPPAUWUBAQGS-ZGTCLIOFSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-2-15(25)24-6-3-4-13(9-24)23-19-16-14(8-20-18(16)21-11-22-19)17(26)12-5-7-27-10-12/h2,8,11-13H,1,3-7,9-10H2,(H2,20,21,22,23)/t12?,13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 369.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).