4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide

C23H22FN7O2 — CID 118620096

IUPAC4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(=O)NCCO)cc3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C23H22FN7O2/c24-18-6-9-31(14-18)21-16(12-25)11-17(13-28-21)20-5-7-27-23(30-20)29-19-3-1-15(2-4-19)22(33)26-8-10-32/h1-5,7,11,13,18,32H,6,8-10,14H2,(H,26,33)(H,27,29,30)
InChIKeyIYUAMICJCNEZTC-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.42
Rot. Bonds7

About 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide

4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide (PubChem CID 118620096) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
PubChem CID118620096
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(=O)NCCO)cc3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C23H22FN7O2/c24-18-6-9-31(14-18)21-16(12-25)11-17(13-28-21)20-5-7-27-23(30-20)29-19-3-1-15(2-4-19)22(33)26-8-10-32/h1-5,7,11,13,18,32H,6,8-10,14H2,(H,26,33)(H,27,29,30)
InChIKeyIYUAMICJCNEZTC-UHFFFAOYSA-N
XLogP2.42
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide with MolForge

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Related Compounds

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-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78320667
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
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-(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
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-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
4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 78324431
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 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide (CID 118620096) is 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide is N#Cc1cc(-c2ccnc(Nc3ccc(C(=O)NCCO)cc3)n2)cnc1N1CCC(F)C1.
What is the InChIKey of 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is IYUAMICJCNEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c24-18-6-9-31(14-18)21-16(12-25)11-17(13-28-21)20-5-7-27-23(30-20)29-19-3-1-15(2-4-19)22(33)26-8-10-32/h1-5,7,11,13,18,32H,6,8-10,14H2,(H,26,33)(H,27,29,30).
What are the key properties of 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 447.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 118620096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).