2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide

C17H21FN6O — CID 118650789

IUPAC2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)Nc1nc(C2=CNC3NC=CC=C23)ncc1F
InChIInChI=1S/C17H21FN6O/c1-4-19-16(25)17(2,3)24-15-12(18)9-22-14(23-15)11-8-21-13-10(11)6-5-7-20-13/h5-9,13,20-21H,4H2,1-3H3,(H,19,25)(H,22,23,24)
InChIKeyAFPHDKOAQVZPNX-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.26
Rot. Bonds5

About 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide

2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide (PubChem CID 118650789) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide
PubChem CID118650789
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)Nc1nc(C2=CNC3NC=CC=C23)ncc1F
InChIInChI=1S/C17H21FN6O/c1-4-19-16(25)17(2,3)24-15-12(18)9-22-14(23-15)11-8-21-13-10(11)6-5-7-20-13/h5-9,13,20-21H,4H2,1-3H3,(H,19,25)(H,22,23,24)
InChIKeyAFPHDKOAQVZPNX-UHFFFAOYSA-N
XLogP1.26
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide?
The IUPAC name of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide (CID 118650789) is 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide.
What is the SMILES notation for 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide?
The canonical SMILES for 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide is CCNC(=O)C(C)(C)Nc1nc(C2=CNC3NC=CC=C23)ncc1F.
What is the InChIKey of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide?
The InChIKey is AFPHDKOAQVZPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-4-19-16(25)17(2,3)24-15-12(18)9-22-14(23-15)11-8-21-13-10(11)6-5-7-20-13/h5-9,13,20-21H,4H2,1-3H3,(H,19,25)(H,22,23,24).
What are the key properties of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide?
2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide has a molecular weight of 344.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide is sourced from PubChem (CID 118650789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).