2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile

C21H23FN8O — CID 24803262

IUPAC2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
SMILESCc1ncc(-c2nc(Nc3ccc(CNCC#N)nc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C21H23FN8O/c1-14-25-13-19(30(14)17-4-8-31-9-5-17)20-18(22)12-27-21(29-20)28-16-3-2-15(26-11-16)10-24-7-6-23/h2-3,11-13,17,24H,4-5,7-10H2,1H3,(H,27,28,29)
InChIKeyNWPVBJGLXUQELF-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.89
Rot. Bonds7

About 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile

2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile (PubChem CID 24803262) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
PubChem CID24803262
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
SMILESCc1ncc(-c2nc(Nc3ccc(CNCC#N)nc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C21H23FN8O/c1-14-25-13-19(30(14)17-4-8-31-9-5-17)20-18(22)12-27-21(29-20)28-16-3-2-15(26-11-16)10-24-7-6-23/h2-3,11-13,17,24H,4-5,7-10H2,1H3,(H,27,28,29)
InChIKeyNWPVBJGLXUQELF-UHFFFAOYSA-N
XLogP2.89
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 24803087
5-fluoro-N-[6-[(4-methoxypiperidin-1-yl)methyl]-3-pyridinyl]-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 24803089
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 16665251
4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde
CID 59774766
(2,3-difluoropyrrolidin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 69031669
(2,6-dimethylpiperidin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 59774740
N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 68973871
2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
CID 91463500
1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone
CID 24803590
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(3-fluoropyrrolidin-1-yl)methanone
CID 68973256
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 68973664
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride
CID 68973877

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
The IUPAC name of 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile (CID 24803262) is 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
The canonical SMILES for 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile is Cc1ncc(-c2nc(Nc3ccc(CNCC#N)nc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
The InChIKey is NWPVBJGLXUQELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-14-25-13-19(30(14)17-4-8-31-9-5-17)20-18(22)12-27-21(29-20)28-16-3-2-15(26-11-16)10-24-7-6-23/h2-3,11-13,17,24H,4-5,7-10H2,1H3,(H,27,28,29).
What are the key properties of 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile has a molecular weight of 422.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile is sourced from PubChem (CID 24803262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).