2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C22H23FN8O — CID 78324740

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C22H23FN8O/c23-17-2-6-30(13-17)21-15(10-24)9-16(11-26-21)20-1-5-25-22(29-20)28-18-12-27-31(14-18)19-3-7-32-8-4-19/h1,5,9,11-12,14,17,19H,2-4,6-8,13H2,(H,25,28,29)/t17-/m0/s1
InChIKeyFKUZIUAJXNZFOK-KRWDZBQOSA-N
MW434.48 g/mol
LogP3.25
Rot. Bonds5

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78324740) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78324740
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C22H23FN8O/c23-17-2-6-30(13-17)21-15(10-24)9-16(11-26-21)20-1-5-25-22(29-20)28-18-12-27-31(14-18)19-3-7-32-8-4-19/h1,5,9,11-12,14,17,19H,2-4,6-8,13H2,(H,25,28,29)/t17-/m0/s1
InChIKeyFKUZIUAJXNZFOK-KRWDZBQOSA-N
XLogP3.25
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Azd-7648
CID 135151360
5-Fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
CID 89720345
N-(oxan-4-yl)-4-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)-2-pyridinyl]pyridin-2-amine
CID 46899554
US10023576, Example 63
CID 130362847
7-[3-(4-Methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363418
CID 130363544
CID 130363544
5-[2-(Oxan-4-yl)pyrazol-3-yl]-7-[3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 132210002
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluorophenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132210025
US10829493, Example 8
CID 155190337
1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N7-(4-methylpyridin-2-yl)-N5-(pyrrolidin-3-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888631
5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-(5-morpholin-4-yl-2-pyridinyl)pyrimidin-2-amine
CID 155553415
5-[[5-(1-methylpyrazol-4-yl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 162670790

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78324740) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is FKUZIUAJXNZFOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN8O/c23-17-2-6-30(13-17)21-15(10-24)9-16(11-26-21)20-1-5-25-22(29-20)28-18-12-27-31(14-18)19-3-7-32-8-4-19/h1,5,9,11-12,14,17,19H,2-4,6-8,13H2,(H,25,28,29)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 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-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78324740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).