2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C22H20FN7O2 — CID 158792508

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CC(=O)CO)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C22H20FN7O2/c23-16-4-6-30(12-16)21-14(9-24)7-15(10-27-21)20-3-5-25-22(29-20)28-18-2-1-17(26-11-18)8-19(32)13-31/h1-3,5,7,10-11,16,31H,4,6,8,12-13H2,(H,25,28,29)/t16-/m0/s1
InChIKeyISLJVQWNUZUOCA-INIZCTEOSA-N
MW433.45 g/mol
LogP2.20
Rot. Bonds7

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 158792508) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID158792508
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CC(=O)CO)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C22H20FN7O2/c23-16-4-6-30(12-16)21-14(9-24)7-15(10-27-21)20-3-5-25-22(29-20)28-18-2-1-17(26-11-18)8-19(32)13-31/h1-3,5,7,10-11,16,31H,4,6,8,12-13H2,(H,25,28,29)/t16-/m0/s1
InChIKeyISLJVQWNUZUOCA-INIZCTEOSA-N
XLogP2.20
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(3-fluoropyrrolidin-1-yl)pyridine-3-carbonitrile
CID 142415633
4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
CID 118620096
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
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
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 118620110
2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90356700
2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90358805
3-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118620010
3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(3-morpholin-4-yl-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 158728642
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 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 158792508) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(CC(=O)CO)nc3)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is ISLJVQWNUZUOCA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20FN7O2/c23-16-4-6-30(12-16)21-14(9-24)7-15(10-27-21)20-3-5-25-22(29-20)28-18-2-1-17(26-11-18)8-19(32)13-31/h1-3,5,7,10-11,16,31H,4,6,8,12-13H2,(H,25,28,29)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 433.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158792508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).