2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile

C21H23FN8O — CID 91463500

IUPAC2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
SMILESCC1CC(c2ncc(-c3nc(Nc4ccc(CNCC#N)nc4)ncc3F)[nH]2)CCO1
InChIInChI=1S/C21H23FN8O/c1-13-8-14(4-7-31-13)20-26-12-18(29-20)19-17(22)11-27-21(30-19)28-16-3-2-15(25-10-16)9-24-6-5-23/h2-3,10-14,24H,4,6-9H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyLLKUNTNDOBHODG-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.04
Rot. Bonds7

About 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile

2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile (PubChem CID 91463500) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
PubChem CID91463500
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
SMILESCC1CC(c2ncc(-c3nc(Nc4ccc(CNCC#N)nc4)ncc3F)[nH]2)CCO1
InChIInChI=1S/C21H23FN8O/c1-13-8-14(4-7-31-13)20-26-12-18(29-20)19-17(22)11-27-21(30-19)28-16-3-2-15(25-10-16)9-24-6-5-23/h2-3,10-14,24H,4,6-9H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyLLKUNTNDOBHODG-UHFFFAOYSA-N
XLogP3.04
TPSA124.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
The IUPAC name of 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile (CID 91463500) is 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
The canonical SMILES for 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile is CC1CC(c2ncc(-c3nc(Nc4ccc(CNCC#N)nc4)ncc3F)[nH]2)CCO1.
What is the InChIKey of 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
The InChIKey is LLKUNTNDOBHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-13-8-14(4-7-31-13)20-26-12-18(29-20)19-17(22)11-27-21(30-19)28-16-3-2-15(25-10-16)9-24-6-5-23/h2-3,10-14,24H,4,6-9H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile?
2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile has a molecular weight of 422.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile is sourced from PubChem (CID 91463500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).