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

C20H25N5O2 — CID 146343716

IUPAC1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)C4CCCC4)c23)C1
InChIInChI=1S/C20H25N5O2/c1-2-16(26)25-9-5-8-14(11-25)24-20-17-15(10-21-19(17)22-12-23-20)18(27)13-6-3-4-7-13/h2,10,12-14H,1,3-9,11H2,(H2,21,22,23,24)
InChIKeyWWKPXATYOIRMPW-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.92
Rot. Bonds5

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

1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146343716) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID146343716
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)C4CCCC4)c23)C1
InChIInChI=1S/C20H25N5O2/c1-2-16(26)25-9-5-8-14(11-25)24-20-17-15(10-21-19(17)22-12-23-20)18(27)13-6-3-4-7-13/h2,10,12-14H,1,3-9,11H2,(H2,21,22,23,24)
InChIKeyWWKPXATYOIRMPW-UHFFFAOYSA-N
XLogP2.92
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.92
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-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 146343716) is 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)C4CCCC4)c23)C1.
What is the InChIKey of 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WWKPXATYOIRMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-2-16(26)25-9-5-8-14(11-25)24-20-17-15(10-21-19(17)22-12-23-20)18(27)13-6-3-4-7-13/h2,10,12-14H,1,3-9,11H2,(H2,21,22,23,24).
What are the key properties of 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).