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

C17H22N6O2 — CID 118116163

IUPACN-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)NCC)c23)C1
InChIInChI=1S/C17H22N6O2/c1-3-13(24)23-7-5-6-11(9-23)22-16-14-12(17(25)18-4-2)8-19-15(14)20-10-21-16/h3,8,10-11H,1,4-7,9H2,2H3,(H,18,25)(H2,19,20,21,22)/t11-/m1/s1
InChIKeyZDRHDVLIXJJCMZ-LLVKDONJSA-N
MW342.40 g/mol
LogP1.30
Rot. Bonds5

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

N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118116163) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID118116163
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)NCC)c23)C1
InChIInChI=1S/C17H22N6O2/c1-3-13(24)23-7-5-6-11(9-23)22-16-14-12(17(25)18-4-2)8-19-15(14)20-10-21-16/h3,8,10-11H,1,4-7,9H2,2H3,(H,18,25)(H2,19,20,21,22)/t11-/m1/s1
InChIKeyZDRHDVLIXJJCMZ-LLVKDONJSA-N
XLogP1.30
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.30
H-Bond Donors ≤ 53
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 N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118116163) is N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)NCC)c23)C1.
What is the InChIKey of N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZDRHDVLIXJJCMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-13(24)23-7-5-6-11(9-23)22-16-14-12(17(25)18-4-2)8-19-15(14)20-10-21-16/h3,8,10-11H,1,4-7,9H2,2H3,(H,18,25)(H2,19,20,21,22)/t11-/m1/s1.
What are the key properties of N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118116163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).