5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile

C21H19FN8 — CID 118619997

IUPAC5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnc4c(c3)CNC4)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C21H19FN8/c22-16-2-4-30(12-16)20-13(7-23)5-14(9-27-20)18-1-3-25-21(29-18)28-17-6-15-8-24-11-19(15)26-10-17/h1,3,5-6,9-10,16,24H,2,4,8,11-12H2,(H,25,28,29)/t16-/m0/s1
InChIKeyZODAGARETRLNST-INIZCTEOSA-N
MW402.44 g/mol
LogP2.70
Rot. Bonds4

About 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile

5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 118619997) has the molecular formula C21H19FN8 and a molecular weight of 402.44 g/mol. Its IUPAC name is 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID118619997
Molecular FormulaC21H19FN8
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnc4c(c3)CNC4)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C21H19FN8/c22-16-2-4-30(12-16)20-13(7-23)5-14(9-27-20)18-1-3-25-21(29-18)28-17-6-15-8-24-11-19(15)26-10-17/h1,3,5-6,9-10,16,24H,2,4,8,11-12H2,(H,25,28,29)/t16-/m0/s1
InChIKeyZODAGARETRLNST-INIZCTEOSA-N
XLogP2.70
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78324428
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78320667
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 118620110
4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
CID 118620096
2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90356700
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158792508
2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90358805
5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(3-fluoropyrrolidin-1-yl)pyridine-3-carbonitrile
CID 142415633
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(2-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158310104
3-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118620010
5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 144686765
N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 90369630

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (CID 118619997) is 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnc4c(c3)CNC4)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZODAGARETRLNST-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN8/c22-16-2-4-30(12-16)20-13(7-23)5-14(9-27-20)18-1-3-25-21(29-18)28-17-6-15-8-24-11-19(15)26-10-17/h1,3,5-6,9-10,16,24H,2,4,8,11-12H2,(H,25,28,29)/t16-/m0/s1.
What are the key properties of 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 402.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118619997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).