2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile

C25H25FN8O — CID 90356700

IUPAC2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C(=O)N4CCNCC4)c3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C25H25FN8O/c26-20-5-9-34(16-20)23-18(14-27)12-19(15-30-23)22-4-6-29-25(32-22)31-21-3-1-2-17(13-21)24(35)33-10-7-28-8-11-33/h1-4,6,12-13,15,20,28H,5,7-11,16H2,(H,29,31,32)
InChIKeyQERHLNOGCQBUGB-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.75
Rot. Bonds5

About 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 90356700) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID90356700
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C(=O)N4CCNCC4)c3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C25H25FN8O/c26-20-5-9-34(16-20)23-18(14-27)12-19(15-30-23)22-4-6-29-25(32-22)31-21-3-1-2-17(13-21)24(35)33-10-7-28-8-11-33/h1-4,6,12-13,15,20,28H,5,7-11,16H2,(H,29,31,32)
InChIKeyQERHLNOGCQBUGB-UHFFFAOYSA-N
XLogP2.75
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118620010
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78324428
5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 123538759
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-[(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-[(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
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
2-[3-[3-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-4-propan-2-ylpiperazin-1-yl]acetamide
CID 151705697

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 90356700) is 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cccc(C(=O)N4CCNCC4)c3)n2)cnc1N1CCC(F)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is QERHLNOGCQBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c26-20-5-9-34(16-20)23-18(14-27)12-19(15-30-23)22-4-6-29-25(32-22)31-21-3-1-2-17(13-21)24(35)33-10-7-28-8-11-33/h1-4,6,12-13,15,20,28H,5,7-11,16H2,(H,29,31,32).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 472.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90356700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).