2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile

C23H22FN5 — CID 127035361

IUPAC2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(F)c(NCC#N)c2)n1
InChIInChI=1S/C23H22FN5/c1-15-27-21(17-9-10-19(24)22(13-17)26-12-11-25)14-23(28-15)29-20-8-4-6-16-5-2-3-7-18(16)20/h2-3,5,7,9-10,13-14,20,26H,4,6,8,12H2,1H3,(H,27,28,29)/t20-/m1/s1
InChIKeyZBZGVAYPICLUFV-HXUWFJFHSA-N
MW387.46 g/mol
LogP5.02
Rot. Bonds5

About 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile

2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile (PubChem CID 127035361) has the molecular formula C23H22FN5 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
PubChem CID127035361
Molecular FormulaC23H22FN5
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(F)c(NCC#N)c2)n1
InChIInChI=1S/C23H22FN5/c1-15-27-21(17-9-10-19(24)22(13-17)26-12-11-25)14-23(28-15)29-20-8-4-6-16-5-2-3-7-18(16)20/h2-3,5,7,9-10,13-14,20,26H,4,6,8,12H2,1H3,(H,27,28,29)/t20-/m1/s1
InChIKeyZBZGVAYPICLUFV-HXUWFJFHSA-N
XLogP5.02
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
The IUPAC name of 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile (CID 127035361) is 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
The canonical SMILES for 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile is Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(F)c(NCC#N)c2)n1.
What is the InChIKey of 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
The InChIKey is ZBZGVAYPICLUFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22FN5/c1-15-27-21(17-9-10-19(24)22(13-17)26-12-11-25)14-23(28-15)29-20-8-4-6-16-5-2-3-7-18(16)20/h2-3,5,7,9-10,13-14,20,26H,4,6,8,12H2,1H3,(H,27,28,29)/t20-/m1/s1.
What are the key properties of 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile has a molecular weight of 387.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile is sourced from PubChem (CID 127035361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).