ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H21N5O3 — CID 146361932

IUPACethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)OCC)c23)C1
InChIInChI=1S/C17H21N5O3/c1-3-13(23)22-7-5-6-11(9-22)21-16-14-12(17(24)25-4-2)8-18-15(14)19-10-20-16/h3,8,10-11H,1,4-7,9H2,2H3,(H2,18,19,20,21)/t11-/m1/s1
InChIKeyCVDXEEBBLDQNIY-LLVKDONJSA-N
MW343.39 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 146361932) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID146361932
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nameethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)OCC)c23)C1
InChIInChI=1S/C17H21N5O3/c1-3-13(23)22-7-5-6-11(9-22)21-16-14-12(17(24)25-4-2)8-18-15(14)19-10-20-16/h3,8,10-11H,1,4-7,9H2,2H3,(H2,18,19,20,21)/t11-/m1/s1
InChIKeyCVDXEEBBLDQNIY-LLVKDONJSA-N
XLogP1.72
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.72
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 ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 146361932) is ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)OCC)c23)C1.
What is the InChIKey of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is CVDXEEBBLDQNIY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-3-13(23)22-7-5-6-11(9-22)21-16-14-12(17(24)25-4-2)8-18-15(14)19-10-20-16/h3,8,10-11H,1,4-7,9H2,2H3,(H2,18,19,20,21)/t11-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 146361932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).